NP-MRD: Showing NP-Card for 3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol (NP0138941)

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Record Information

Version

1.0

Created at

2022-06-29 19:32:37 UTC

Updated at

2022-06-29 19:32:37 UTC

NP-MRD ID

NP0138941

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol

Description

162361-49-1 Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on 162361-49-1.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
    6.9448   -0.0384    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412   -1.0530    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854   -1.2891    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -0.2054   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    1.0313    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0162   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    1.4114   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432    1.0617    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    0.4733   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    1.3420   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    0.8763   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -0.4584   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337   -1.0345   -1.4029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5253   -2.3358   -0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571   -0.2962   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415   -0.0608    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    0.6867    1.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260   -1.3047    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237   -0.8560    2.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3368    0.7701    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3730    0.1485   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -1.3114   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -0.8570   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737   -0.4621    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    0.9005    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    0.1698    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -0.7592   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2302   -2.0365    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794   -2.2480   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.6481    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.6445   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    0.1104   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    0.9033    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    1.5655    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    2.9185   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    2.3365   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    0.5914   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    2.2608   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.3125    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    1.9692    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    2.4213   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.5726   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -1.2238   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -3.0035   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6320   -0.8226   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377    0.6936   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.0238    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186    1.2135    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -1.8506    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -1.9489    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072   -0.9916    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    1.7711    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6499    0.8513    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3049    0.3085   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -2.3910   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.5330   -0.3513 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  2  0
 10 11  1  0
 11 12  2  0
 12 22  1  0
 22 23  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 23  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 22 55  1  0
 23 56  1  0
 13 43  1  6
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
M  END


  Mrv1652306292221322D          

 23 23  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   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 C   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
    6.4302   -5.3625    0.0000 C   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
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -5.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 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  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138941

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC1=CC=C(C=C1)C(O)CC(N)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H33NO3/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18(23)13-19(20,14-21)15-22/h9-12,18,21-23H,2-8,13-15,20H2,1H3

> <INCHI_KEY>
XMWPVJOPHSHKHP-UHFFFAOYSA-N

> <FORMULA>
C19H33NO3

> <MOLECULAR_WEIGHT>
323.477

> <EXACT_MASS>
323.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35211705546569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-3-(hydroxymethyl)-1-(4-octylphenyl)butane-1,4-diol

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.7573728529999997

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.646030981315505

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.123992478417836

> <JCHEM_PKA_STRONGEST_BASIC>
9.000102026212682

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
94.75189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-(hydroxymethyl)-1-(4-octylphenyl)butane-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -13.090   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.569 -13.654   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.339 -14.987   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      22.109 -10.986   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+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   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20   22                                             
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   15                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₃NO₃

Average Mass

323.4770 Da

Monoisotopic Mass

323.24604 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1=CC=C(C=C1)C(O)CC(N)(CO)CO

InChI Identifier

InChI=1S/C19H33NO3/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18(23)13-19(20,14-21)15-22/h9-12,18,21-23H,2-8,13-15,20H2,1H3

InChI Key

XMWPVJOPHSHKHP-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Benzenoid
Monocyclic benzene moiety
1,3-aminoalcohol
Secondary alcohol
1,2-aminoalcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary amine
Primary alcohol
Organooxygen compound
Primary aliphatic amine
Alcohol
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

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

9522819

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11347881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol (NP0138941)

MOL for NP0138941 (3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol)

3D MOL for NP0138941 (3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol)

3D SDF for NP0138941 (3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol)

3D-SDF for NP0138941 (3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol)

PDB for NP0138941 (3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol)

3D PDB for NP0138941 (3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol)

SMILES for NP0138941 (3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol)

INCHI for NP0138941 (3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol)

Structure for NP0138941 (3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol)

3D Structure for NP0138941 (3-Amino-3-(hydroxymethyl)-1-(4-octylphenyl)-1,4-butanediol)