NP-MRD: Showing NP-Card for n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide (NP0258718)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 00:18:55 UTC

Updated at

2022-09-08 00:18:55 UTC

NP-MRD ID

NP0258718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide

Description

N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(N-hydroxyimino)-3-phenylpropanamide belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide is found in Pseudoceratina purpurea. N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(N-hydroxyimino)-3-phenylpropanamide is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515522D          

 28 29  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  4 28  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    6.4957   -3.2034    0.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058   -2.1039   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -0.7676    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -0.6126   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -0.9758    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.8443   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -1.4651    0.7030 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.3441   -1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -0.1482   -2.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    1.0842   -2.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    1.4888   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.5827   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.8566    0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    0.0879    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.8147   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    0.2679    2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.5946    2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470   -0.3405    1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241   -1.2264    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780   -0.8883   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505    0.3037   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615    1.1701    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2248    0.8670    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.1265    2.9459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    2.0074    2.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    0.0388   -2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.7312   -4.0660 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -0.1080   -1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -4.0860    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   -3.0240    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2613   -2.1450    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -2.2195   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -0.5378    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460    0.0036   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.3846    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    0.9586   -3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.8726   -2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    2.5640   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    1.4733   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.4420   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.8834   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.6246    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000   -0.3210    3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376   -1.6578    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -2.1768    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658   -1.6096   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1977    0.5711   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7065    2.1064    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490    1.5899    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    2.7835    3.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.1997   -2.3065 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  2  0
 24 25  1  0
  8 26  1  0
 26 27  1  0
 26 28  2  0
 28  4  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 28 51  1  0
M  END


  Mrv1533004191515522D          

 28 29  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCC1=CC(Br)=C(OCCCNC(=O)C(CC2=CC=CC=C2)=NO)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23Br2N3O3/c21-16-11-15(7-8-23)12-17(22)19(16)28-10-4-9-24-20(26)18(25-27)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,27H,4,7-10,13,23H2,(H,24,26)

> <INCHI_KEY>
CXPVQEQTURRMQC-UHFFFAOYSA-N

> <FORMULA>
C20H23Br2N3O3

> <MOLECULAR_WEIGHT>
513.23

> <EXACT_MASS>
511.010618

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.67917663400246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(N-hydroxyimino)-3-phenylpropanamide

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
2.9291602854048238

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.784276000037554

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.040641354142525

> <JCHEM_PKA_STRONGEST_BASIC>
9.779518844484492

> <JCHEM_POLAR_SURFACE_AREA>
96.94

> <JCHEM_REFRACTIVITY>
117.14380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(N-hydroxyimino)-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       4.001  -6.930   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.003 -11.550   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   27 Br   UNK     0       1.334 -11.550   0.000  0.00  0.00          Br+0
HETATM   28  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    8   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    4                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₃Br₂N₃O₃

Average Mass

513.2300 Da

Monoisotopic Mass

511.01062 Da

IUPAC Name

N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(N-hydroxyimino)-3-phenylpropanamide

Traditional Name

N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(N-hydroxyimino)-3-phenylpropanamide

CAS Registry Number

Not Available

SMILES

NCCC1=CC(Br)=C(OCCCNC(=O)C(CC2=CC=CC=C2)=NO)C(Br)=C1

InChI Identifier

InChI=1S/C20H23Br2N3O3/c21-16-11-15(7-8-23)12-17(22)19(16)28-10-4-9-24-20(26)18(25-27)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,27H,4,7-10,13,23H2,(H,24,26)

InChI Key

CXPVQEQTURRMQC-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
Pseudoceratina purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
Phenoxy compound
2-arylethylamine
Phenol ether
Alkyl aryl ether
Bromobenzene
Aralkylamine
Halobenzene
Aryl bromide
Aryl halide
Fatty amide
Fatty acyl
Ketoxime
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Oxime
Carboxylic acid derivative
Ether
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organohalogen compound
Organobromide
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
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	3.63	ALOGPS
logP	2.93	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	9.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.94 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.14 m³·mol⁻¹	ChemAxon
Polarizability	45.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

85154864

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide (NP0258718)

MOL for NP0258718 (n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide)

3D MOL for NP0258718 (n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide)

3D SDF for NP0258718 (n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide)

3D-SDF for NP0258718 (n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide)

PDB for NP0258718 (n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide)

3D PDB for NP0258718 (n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide)

SMILES for NP0258718 (n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide)

INCHI for NP0258718 (n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide)

Structure for NP0258718 (n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide)

3D Structure for NP0258718 (n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-2-(n-hydroxyimino)-3-phenylpropanamide)