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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:31:44 UTC

Update Date

2021-09-26 23:01:58 UTC

HMDB ID

HMDB0250499

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-

Description

3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review very few articles have been published on 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-piperidinamine, n-((2-methoxyphenyl)methyl)-2-phenyl-, (2r,3r)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- 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

HMDB0250499
     RDKit          3D
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.4556    3.2426   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    2.2032   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    1.2087   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    1.2491    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.2617    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.7389    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.7688    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    0.2120   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    0.2653   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -0.8492   -0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -2.0398   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -3.2997   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -3.1873    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -1.8648    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -1.7082    0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -0.8024   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    0.5004   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    0.9381   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    2.1215   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    2.9047    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    2.4862    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    1.2937    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    2.8612   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    4.0115   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3990    0.2583    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -1.5171    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.5873    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    0.3279   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.2542   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.9917   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -2.0468   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -4.0925   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -3.6411    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -3.9717    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -3.3813   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.6654    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -1.1378    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -2.5913    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -1.1747   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    0.3351   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    2.4298   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    3.8494    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    3.1509    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    0.9654    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END


  Mrv1652309112109322D          

 22 24  0  0  0  0            999 V2000
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0250499

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1CN1CCCC(N)C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-13-7-11-17(20)19(21)15-8-3-2-4-9-15/h2-6,8-10,12,17,19H,7,11,13-14,20H2,1H3

> <INCHI_KEY>
JMVPZHYWMMBPQD-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O

> <MOLECULAR_WEIGHT>
296.414

> <EXACT_MASS>
296.188863401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.9204150943918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.2097922326666666

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.23872393025603

> <JCHEM_POLAR_SURFACE_AREA>
38.49

> <JCHEM_REFRACTIVITY>
90.50770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250499
     RDKit          3D
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.4556    3.2426   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    2.2032   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    1.2087   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    1.2491    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.2617    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.7389    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.7688    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    0.2120   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    0.2653   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -0.8492   -0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -2.0398   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -3.2997   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -3.1873    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -1.8648    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -1.7082    0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -0.8024   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    0.5004   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    0.9381   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    2.1215   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    2.9047    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    2.4862    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    1.2937    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    2.8612   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    4.0115   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    3.7013   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    2.0256    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990    0.2583    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -1.5171    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.5873    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    0.3279   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1439   -4.0925   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8388   -3.9717    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -3.3813   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5434   -1.1378    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -2.5913    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -1.1747   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    0.3351   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    2.4298   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    3.8494    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    3.1509    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    0.9654    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 17 18  2  0
 18 19  1  0
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 21 22  2  0
  8  3  1  0
 16 10  1  0
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 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  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       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0250499
HETATM    1  C1  UNL     1       3.456   3.243  -1.435  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.574   2.203  -1.143  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.882   1.209  -0.245  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.116   1.249   0.387  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.445   0.262   1.290  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.527  -0.739   1.535  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.284  -0.769   0.891  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.959   0.212  -0.006  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.648   0.265  -0.696  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.133  -0.849  -0.392  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.355  -2.040  -0.978  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.187  -3.300  -0.381  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.605  -3.187   0.087  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.968  -1.865   0.666  1.00  0.00           C  
HETATM   15  N2  UNL     1      -3.388  -1.708   0.823  1.00  0.00           N  
HETATM   16  C13 UNL     1      -1.532  -0.802  -0.367  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.148   0.500  -0.040  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.182   0.938  -0.836  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.853   2.121  -0.651  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.446   2.905   0.409  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.410   2.486   1.223  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.757   1.294   1.010  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.272   2.861  -2.096  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.894   4.012  -2.021  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.910   3.701  -0.532  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.847   2.026   0.207  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.399   0.258   1.803  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.773  -1.517   2.240  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.641  -1.587   1.178  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.813   0.328  -1.803  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.208   1.254  -0.434  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.033  -1.992  -2.075  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.441  -2.047  -1.035  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.144  -4.092  -1.152  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.442  -3.641   0.462  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.839  -3.972   0.837  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.308  -3.381  -0.774  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.390  -1.665   1.589  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.543  -1.138   1.693  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.916  -2.591   0.801  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.931  -1.175  -1.318  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.528   0.335  -1.689  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.674   2.430  -1.314  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.965   3.849   0.575  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.126   3.151   2.055  1.00  0.00           H  
HETATM   46  H24 UNL     1      -0.945   0.965   1.649  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9
CONECT    9   10   30   31
CONECT   10   11   16
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   16   38
CONECT   15   39   40
CONECT   16   17   41
CONECT   17   18   18   22
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   46
END

HMDB0250499
     RDKit          3D
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.4556    3.2426   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    2.2032   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    1.2087   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    1.2491    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.2617    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.7389    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.7688    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    0.2120   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    0.2653   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -0.8492   -0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -2.0398   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -3.2997   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -3.1873    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -1.8648    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -1.7082    0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -0.8024   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    0.5004   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    0.9381   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    2.1215   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    2.9047    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    2.4862    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    1.2937    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    2.8612   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    4.0115   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    3.7013   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    2.0256    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990    0.2583    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -1.5171    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.5873    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    0.3279   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.2542   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.9917   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -2.0468   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -4.0925   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -3.6411    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -3.9717    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -3.3813   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.6654    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -1.1378    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -2.5913    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -1.1747   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    0.3351   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    2.4298   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    3.8494    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    3.1509    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    0.9654    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  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  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8  3  1  0
 16 10  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄N₂O

Average Molecular Weight

296.414

Monoisotopic Molecular Weight

296.188863401

IUPAC Name

1-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine

Traditional Name

1-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1CN1CCCC(N)C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-13-7-11-17(20)19(21)15-8-3-2-4-9-15/h2-6,8-10,12,17,19H,7,11,13-14,20H2,1H3

InChI Key

JMVPZHYWMMBPQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Phenylpiperidine
Anisole
Benzylamine
Phenol ether
Phenylmethylamine
Phenoxy compound
Methoxybenzene
Aralkylamine
3-aminopiperidine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Amine
Organic oxygen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.44	ALOGPS
logP	3.21	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	9.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.51 m³·mol⁻¹	ChemAxon
Polarizability	33.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	170.971	30932474
DeepCCS	[M-H]-	168.613	30932474
DeepCCS	[M-2H]-	201.499	30932474
DeepCCS	[M+Na]+	177.064	30932474
AllCCS	[M+H]+	173.6	32859911
AllCCS	[M+H-H2O]+	170.1	32859911
AllCCS	[M+NH4]+	176.8	32859911
AllCCS	[M+Na]+	177.8	32859911
AllCCS	[M-H]-	178.3	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	178.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-	COC1=CC=CC=C1CN1CCCC(N)C1C1=CC=CC=C1	3214.0	Standard polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-	COC1=CC=CC=C1CN1CCCC(N)C1C1=CC=CC=C1	2462.0	Standard non polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-	COC1=CC=CC=C1CN1CCCC(N)C1C1=CC=CC=C1	2438.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,1TMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N[Si](C)(C)C)C1C1=CC=CC=C1	2462.8	Semi standard non polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,1TMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N[Si](C)(C)C)C1C1=CC=CC=C1	2104.0	Standard non polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,1TMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N[Si](C)(C)C)C1C1=CC=CC=C1	3337.7	Standard polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,2TMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N([Si](C)(C)C)[Si](C)(C)C)C1C1=CC=CC=C1	2504.3	Semi standard non polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,2TMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N([Si](C)(C)C)[Si](C)(C)C)C1C1=CC=CC=C1	1974.4	Standard non polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,2TMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N([Si](C)(C)C)[Si](C)(C)C)C1C1=CC=CC=C1	3251.2	Standard polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,1TBDMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	2680.8	Semi standard non polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,1TBDMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	2232.9	Standard non polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,1TBDMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	3436.4	Standard polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,2TBDMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	2938.7	Semi standard non polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,2TBDMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	2283.8	Standard non polar	33892256
3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-,2TBDMS,isomer #1	COC1=CC=CC=C1CN1CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	3349.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-3890000000-60621f2321305fccb8e1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- 10V, Positive-QTOF	splash10-0002-0490000000-2142df58315dab195453	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- 20V, Positive-QTOF	splash10-00fs-9720000000-e66a37059e6590a3cded	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- 40V, Positive-QTOF	splash10-01vo-8910000000-e369b1fe76ca5baec68e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- 10V, Negative-QTOF	splash10-0002-0590000000-81dd8f47781da281eb5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- 20V, Negative-QTOF	splash10-0a4j-0940000000-230ab06686cc6e9d0a3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- 40V, Negative-QTOF	splash10-052e-9740000000-b6f174d72a48b9b2f441	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

64881231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74332202

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 3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)- (HMDB0250499)

MOL for HMDB0250499 (3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-)

3D MOL for HMDB0250499 (3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-)

3D SDF for HMDB0250499 (3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-)

3D-SDF for HMDB0250499 (3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-)

PDB for HMDB0250499 (3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-)

3D PDB for HMDB0250499 (3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-)

SMILES for HMDB0250499 (3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-)

INCHI for HMDB0250499 (3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-)

Structure for HMDB0250499 (3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-)

3D Structure for HMDB0250499 (3-Piperidinamine, N-((2-methoxyphenyl)methyl)-2-phenyl-, (2R,3R)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra