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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:56:31 UTC

Update Date

2021-09-26 23:10:01 UTC

HMDB ID

HMDB0255320

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R)-1-(4-Nonylphenyl)propan-2-amine

Description

(2R)-1-(4-Nonylphenyl)propan-2-amine belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on (2R)-1-(4-Nonylphenyl)propan-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-1-(4-nonylphenyl)propan-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-1-(4-Nonylphenyl)propan-2-amine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0255320
     RDKit          3D
(2R)-1-(4-Nonylphenyl)propan-2-amine
 50 50  0  0  0  0  0  0  0  0999 V2000
    6.7369    1.1601   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    0.1073   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    0.5690    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.8199    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -0.4207    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -0.2775   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.1498    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    0.2893    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -1.0084    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -0.9735    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -0.6493   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.5885   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -0.8547   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205   -0.7907   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.6237   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136    0.9468    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784    0.7670   -1.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.1789    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -1.2379    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188    1.1023   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    0.8721   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129    2.1661   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   -0.0457   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909   -0.8428   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    1.5285    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579   -0.1837    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    1.1836    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.5899   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -1.2450    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.7862   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -1.2847   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.4789   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    1.1016    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -0.5916    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    1.0672    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    0.7149    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.7568    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -1.3166   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.4254   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -0.3317   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060   -1.5314   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -0.9757   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    1.2994   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424    0.1228    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    1.0787    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686    1.8644    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3720    0.4378   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013    0.1396   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -1.3935    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -1.4898    2.0778 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  2  0
 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
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  2 23  1  0
  2 24  1  0
  3 25  1  0
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 11 39  1  0
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 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
M  END

  Mrv1652309112116562D          

 19 19  0  0  0  0            999 V2000
    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 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
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255320

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC1=CC=C(CC(C)N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H31N/c1-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16(2)19/h11-14,16H,3-10,15,19H2,1-2H3

> <INCHI_KEY>
XBYWJVSFNJCKAA-UHFFFAOYSA-N

> <FORMULA>
C18H31N

> <MOLECULAR_WEIGHT>
261.453

> <EXACT_MASS>
261.245650002

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26397813095106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-nonylphenyl)propan-2-amine

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
5.874221191

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.03242977774706

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
85.5544

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-nonylphenyl)propan-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0255320
     RDKit          3D
(2R)-1-(4-Nonylphenyl)propan-2-amine
 50 50  0  0  0  0  0  0  0  0999 V2000
    6.7369    1.1601   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    0.1073   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    0.5690    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.8199    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -0.4207    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -0.2775   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.1498    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    0.2893    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -1.0084    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -0.9735    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -0.6493   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.5885   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -0.8547   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205   -0.7907   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.6237   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136    0.9468    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784    0.7670   -1.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.1789    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -1.2379    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188    1.1023   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    0.8721   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129    2.1661   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   -0.0457   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909   -0.8428   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    1.5285    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579   -0.1837    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    1.1836    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.5899   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -1.2450    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.7862   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -1.2847   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.4789   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    1.1016    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -0.5916    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    1.0672    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    0.7149    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.7568    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -1.3166   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.4254   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -0.3317   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060   -1.5314   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -0.9757   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    1.2994   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424    0.1228    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    1.0787    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686    1.8644    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3720    0.4378   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013    0.1396   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -1.3935    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -1.4898    2.0778 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
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  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
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  3 25  1  0
  3 26  1  0
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  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
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  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      17.338 -14.630   0.000  0.00  0.00           N+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   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0255320
HETATM    1  C1  UNL     1       6.737   1.160  -1.711  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.901   0.107  -0.616  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.239   0.569   0.639  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.779   0.820   0.471  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.082  -0.421   0.045  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.589  -0.278  -0.159  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.864   0.150   1.083  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.387   0.289   0.837  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.179  -1.008   0.405  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.640  -0.973   0.156  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.056  -0.649  -1.117  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.402  -0.589  -1.456  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.363  -0.855  -0.513  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.821  -0.791  -0.874  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.312   0.624  -0.624  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.114   0.947   0.834  1.00  0.00           C  
HETATM   17  N1  UNL     1      -7.678   0.767  -1.052  1.00  0.00           N  
HETATM   18  C17 UNL     1      -3.952  -1.179   0.759  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.595  -1.238   1.092  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.719   1.102  -2.096  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.449   0.872  -2.518  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.013   2.166  -1.330  1.00  0.00           H  
HETATM   23  H4  UNL     1       7.995  -0.046  -0.491  1.00  0.00           H  
HETATM   24  H5  UNL     1       6.491  -0.843  -0.975  1.00  0.00           H  
HETATM   25  H6  UNL     1       6.704   1.529   0.982  1.00  0.00           H  
HETATM   26  H7  UNL     1       6.458  -0.184   1.443  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.324   1.184   1.423  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.668   1.590  -0.329  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.297  -1.245   0.754  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.477  -0.786  -0.948  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.262  -1.285  -0.542  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.402   0.479  -0.948  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.324   1.102   1.425  1.00  0.00           H  
HETATM   34  H15 UNL     1       2.018  -0.592   1.895  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.249   1.067   0.048  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.093   0.715   1.743  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.015  -1.757   1.216  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.289  -1.317  -0.548  1.00  0.00           H  
HETATM   39  H20 UNL     1      -1.355  -0.425  -1.917  1.00  0.00           H  
HETATM   40  H21 UNL     1      -3.696  -0.332  -2.461  1.00  0.00           H  
HETATM   41  H22 UNL     1      -6.406  -1.531  -0.329  1.00  0.00           H  
HETATM   42  H23 UNL     1      -5.930  -0.976  -1.953  1.00  0.00           H  
HETATM   43  H24 UNL     1      -5.701   1.299  -1.275  1.00  0.00           H  
HETATM   44  H25 UNL     1      -6.542   0.123   1.439  1.00  0.00           H  
HETATM   45  H26 UNL     1      -5.036   1.079   1.036  1.00  0.00           H  
HETATM   46  H27 UNL     1      -6.669   1.864   1.118  1.00  0.00           H  
HETATM   47  H28 UNL     1      -8.372   0.438  -0.343  1.00  0.00           H  
HETATM   48  H29 UNL     1      -7.801   0.140  -1.887  1.00  0.00           H  
HETATM   49  H30 UNL     1      -4.684  -1.393   1.521  1.00  0.00           H  
HETATM   50  H31 UNL     1      -2.303  -1.490   2.078  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   11   19
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   18
CONECT   14   15   41   42
CONECT   15   16   17   43
CONECT   16   44   45   46
CONECT   17   47   48
CONECT   18   19   19   49
CONECT   19   50
END

HMDB0255320
     RDKit          3D
(2R)-1-(4-Nonylphenyl)propan-2-amine
 50 50  0  0  0  0  0  0  0  0999 V2000
    6.7369    1.1601   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    0.1073   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    0.5690    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.8199    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -0.4207    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -0.2775   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.1498    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    0.2893    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -1.0084    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -0.9735    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -0.6493   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.5885   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -0.8547   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205   -0.7907   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.6237   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136    0.9468    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784    0.7670   -1.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.1789    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -1.2379    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188    1.1023   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    0.8721   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129    2.1661   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   -0.0457   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909   -0.8428   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    1.5285    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579   -0.1837    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    1.1836    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.5899   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -1.2450    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.7862   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -1.2847   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.4789   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    1.1016    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -0.5916    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    1.0672    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    0.7149    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.7568    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -1.3166   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.4254   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -0.3317   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060   -1.5314   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -0.9757   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    1.2994   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424    0.1228    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    1.0787    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686    1.8644    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3720    0.4378   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013    0.1396   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -1.3935    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -1.4898    2.0778 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₁N

Average Molecular Weight

261.453

Monoisotopic Molecular Weight

261.245650002

IUPAC Name

1-(4-nonylphenyl)propan-2-amine

Traditional Name

1-(4-nonylphenyl)propan-2-amine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC1=CC=C(CC(C)N)C=C1

InChI Identifier

InChI=1S/C18H31N/c1-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16(2)19/h11-14,16H,3-10,15,19H2,1-2H3

InChI Key

XBYWJVSFNJCKAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Aralkylamine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.65	ALOGPS
logP	5.87	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	10.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	85.55 m³·mol⁻¹	ChemAxon
Polarizability	35.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.186	30932474
DeepCCS	[M-H]-	171.813	30932474
DeepCCS	[M-2H]-	205.345	30932474
DeepCCS	[M+Na]+	181.501	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R)-1-(4-Nonylphenyl)propan-2-amine	CCCCCCCCCC1=CC=C(CC(C)N)C=C1	2429.7	Standard polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine	CCCCCCCCCC1=CC=C(CC(C)N)C=C1	1964.3	Standard non polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine	CCCCCCCCCC1=CC=C(CC(C)N)C=C1	2009.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R)-1-(4-Nonylphenyl)propan-2-amine,1TMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N[Si](C)(C)C)C=C1	2157.5	Semi standard non polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,1TMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N[Si](C)(C)C)C=C1	2155.5	Standard non polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,1TMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N[Si](C)(C)C)C=C1	2405.5	Standard polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,2TMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2397.6	Semi standard non polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,2TMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2346.2	Standard non polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,2TMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2405.0	Standard polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,1TBDMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C=C1	2403.7	Semi standard non polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,1TBDMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C=C1	2390.8	Standard non polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,1TBDMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C=C1	2524.0	Standard polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,2TBDMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2844.5	Semi standard non polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,2TBDMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2716.8	Standard non polar	33892256
(2R)-1-(4-Nonylphenyl)propan-2-amine,2TBDMS,isomer #1	CCCCCCCCCC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2585.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-1-(4-Nonylphenyl)propan-2-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9230000000-2a7e45edbdd7686668b8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-1-(4-Nonylphenyl)propan-2-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

76441542

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R)-1-(4-Nonylphenyl)propan-2-amine (HMDB0255320)

MOL for HMDB0255320 ((2R)-1-(4-Nonylphenyl)propan-2-amine)

3D MOL for HMDB0255320 ((2R)-1-(4-Nonylphenyl)propan-2-amine)

3D SDF for HMDB0255320 ((2R)-1-(4-Nonylphenyl)propan-2-amine)

3D-SDF for HMDB0255320 ((2R)-1-(4-Nonylphenyl)propan-2-amine)

PDB for HMDB0255320 ((2R)-1-(4-Nonylphenyl)propan-2-amine)

3D PDB for HMDB0255320 ((2R)-1-(4-Nonylphenyl)propan-2-amine)

SMILES for HMDB0255320 ((2R)-1-(4-Nonylphenyl)propan-2-amine)

INCHI for HMDB0255320 ((2R)-1-(4-Nonylphenyl)propan-2-amine)

Structure for HMDB0255320 ((2R)-1-(4-Nonylphenyl)propan-2-amine)

3D Structure for HMDB0255320 ((2R)-1-(4-Nonylphenyl)propan-2-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra