NP-MRD: Showing NP-Card for 1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate (NP0282925)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 09:57:34 UTC

Updated at

2022-09-09 09:57:34 UTC

NP-MRD ID

NP0282925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate

Description

1,3-Bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. 1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate is found in Carapa guianensis. Based on a literature review very few articles have been published on 1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211572D          

 41 42  0  0  0  0            999 V2000
  -12.1841   -2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7626   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0100   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3410   -3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5884   -2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9194   -3.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668   -2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -3.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452   -3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -3.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115   -3.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -2.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -4.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -3.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -4.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749   -4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -5.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -5.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -5.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -5.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -5.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    1.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
   13.0386   -1.2095    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4934    0.1905    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4607    0.1422   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8642    1.4819   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8056    1.5946   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289    1.1830   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.1116   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565   -0.5218    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949    0.4302    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    0.5023    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -0.8343    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -0.6045    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.9002    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -1.9324    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -1.0619    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    0.3956    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.1738    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    0.7727    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.0129   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    1.2988    1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836    0.9131    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    0.2747    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239   -0.3055    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074   -1.3246    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235   -2.1083   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580   -3.1428   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023   -3.4224   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3877   -4.5232   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8151   -4.5951   -1.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5927   -2.6461   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0779   -1.6176    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    2.2222   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    2.3498   -0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3173    2.3374   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1075    2.5221   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4720    2.5289   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1248    2.3550   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6073    2.3687   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1312    3.7097   -0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3581    2.1760    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9907    2.1667    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5888   -1.5373   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2283   -1.9313    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7371   -1.1955    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    0.8729    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0223    0.5357    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8091   -0.6798   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945   -0.0511   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324    2.1727   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4629    1.8991    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8258    2.7116   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602    1.1380   -2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210    2.0251   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371    1.3358   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835   -0.9149   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506   -0.2435   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204   -0.7797    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -1.4921    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    1.4558    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    0.0199    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    1.2611    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    0.8799   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.2040    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -1.5830    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.0346   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    0.0132    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507   -2.1991    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -2.7176   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -3.0072    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -1.8147   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.2112    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -1.4612    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    0.8389    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    0.5744   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    2.2689    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    1.0646    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    0.2091   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -0.5120    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    1.0409    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354   -1.9581   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870   -3.7492   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9298   -5.5072   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1783   -4.3675   -2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0939   -4.8175   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3287   -3.7428   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6696   -2.8883    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7170   -1.0134    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654    2.9347    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    2.6231   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5801    2.6570   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0353    2.6784   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9497    1.9587   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0198    1.7319    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5768    4.1432    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0070    4.2710   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8650    2.0396    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877    2.0433    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 31 24  1  0
 41 34  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 25 80  1  0
 26 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 35 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  0
M  END


  Mrv1652309092211572D          

 41 42  0  0  0  0            999 V2000
  -12.1841   -2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7626   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0100   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3410   -3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5884   -2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9194   -3.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668   -2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -3.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452   -3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -3.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115   -3.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -2.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -4.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -3.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -4.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749   -4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -5.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -5.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -5.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -5.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -5.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    1.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(COC1=CC=C(CN)C=C1)COC1=CC=C(CN)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)41-34(28-39-32-22-18-30(26-36)19-23-32)29-40-33-24-20-31(27-37)21-25-33/h18-25,34H,2-17,26-29,36-37H2,1H3

> <INCHI_KEY>
GGGAHKXYHKWLFY-UHFFFAOYSA-N

> <FORMULA>
C35H56N2O4

> <MOLECULAR_WEIGHT>
568.843

> <EXACT_MASS>
568.424008291

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.72930595233464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate

> <JCHEM_LOGP>
8.891017319666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.586001251223442

> <JCHEM_POLAR_SURFACE_AREA>
96.8

> <JCHEM_REFRACTIVITY>
168.77609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -22.744  -5.251   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.090  -5.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.685  -4.890   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.436  -5.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.032  -5.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.783  -6.062   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.378  -5.431   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.129  -6.332   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.724  -5.701   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.476  -6.603   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.071  -5.972   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.822  -6.873   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.417  -6.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.168  -7.143   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.764  -6.513   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.515  -7.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.110  -6.783   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.046  -5.251   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.139  -7.684   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.544  -7.053   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.792  -7.955   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.197  -7.324   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.446  -8.225   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.851  -7.594   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.100  -8.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.944 -10.027   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.192 -10.929   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      11.597 -10.298   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.539 -10.658   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.290  -9.757   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.700  -5.521   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.451  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.607  -3.088   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.358  -2.187   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.514  -0.655   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.919  -0.024   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.075   1.508   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       3.480   2.139   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       3.168  -0.925   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.012  -2.457   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   24                                                       
CONECT   32   21   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Value	Source
1,3-Bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoic acid	Generator

Chemical Formula

C₃₅H₅₆N₂O₄

Average Mass

568.8430 Da

Monoisotopic Mass

568.42401 Da

IUPAC Name

1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate

Traditional Name

1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COC1=CC=C(CN)C=C1)COC1=CC=C(CN)C=C1

InChI Identifier

InChI=1S/C35H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)41-34(28-39-32-22-18-30(26-36)19-23-32)29-40-33-24-20-31(27-37)21-25-33/h18-25,34H,2-17,26-29,36-37H2,1H3

InChI Key

GGGAHKXYHKWLFY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Carapa guianensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Phenoxy compound
Benzylamine
Phenol ether
Phenylmethylamine
Alkyl aryl ether
Fatty acid ester
Aralkylamine
Fatty acyl
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary aliphatic amine
Hydrocarbon derivative
Amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.89	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.8 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	168.78 m³·mol⁻¹	ChemAxon
Polarizability	71.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163041072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate (NP0282925)

MOL for NP0282925 (1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate)

3D MOL for NP0282925 (1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate)

3D SDF for NP0282925 (1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate)

3D-SDF for NP0282925 (1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate)

PDB for NP0282925 (1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate)

3D PDB for NP0282925 (1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate)

SMILES for NP0282925 (1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate)

INCHI for NP0282925 (1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate)

Structure for NP0282925 (1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate)

3D Structure for NP0282925 (1,3-bis[4-(aminomethyl)phenoxy]propan-2-yl octadecanoate)