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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:52:27 UTC

Update Date

2021-09-26 23:09:55 UTC

HMDB ID

HMDB0255270

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N,1-Trimethyl-3,3-diphenylallylamine

Description

N,N,1-Trimethyl-3,3-diphenylallylamine, also known as 3-dimethylamino-1,1-diphenylbutene-(1) or spasmolytic A29, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on N,N,1-Trimethyl-3,3-diphenylallylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n,1-trimethyl-3,3-diphenylallylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N,1-Trimethyl-3,3-diphenylallylamine 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

HMDB0255270
     RDKit          3D
N,N,1-Trimethyl-3,3-diphenylallylamine
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.6283   -1.8042   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -1.3348   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    0.0005   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.4074   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.4930    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -1.7826   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.6630    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2135    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465   -0.9187    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -0.0541    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.8610   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    2.8317   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    4.1901   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    4.6059   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.6401   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    2.2952   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.1823    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -0.1810   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -2.4481    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -1.1463   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -1.8582   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -2.8078   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -2.0404    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    0.8374   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -2.1613   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.6872   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -2.8868    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.5715    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    0.9569    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    2.5419    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    4.9001   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    5.6577   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    3.9413   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    1.5573   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -0.0250   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.7766    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5666   -0.4759   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -2.4378   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -3.2913    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -2.5364    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 17 19  1  0
 10  5  1  0
 16 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
M  END

  Mrv1652309112116522D          

 19 20  0  0  0  0            999 V2000
    2.1434    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
    2.1434   -0.4125    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
    2.8579   -1.6500    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
    2.1434   -2.8875    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255270

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,1-3H3

> <INCHI_KEY>
QZWMYBWMOFESDA-UHFFFAOYSA-N

> <FORMULA>
C18H21N

> <MOLECULAR_WEIGHT>
251.373

> <EXACT_MASS>
251.16739968

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.785712941691177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4,4-diphenylbut-3-en-2-yl)dimethylamine

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.3743318586666655

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.991401384006313

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
92.89080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,4-diphenylbut-3-en-2-yl)dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0255270
     RDKit          3D
N,N,1-Trimethyl-3,3-diphenylallylamine
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.6283   -1.8042   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -1.3348   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    0.0005   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.4074   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.4930    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -1.7826   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.6630    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2135    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465   -0.9187    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -0.0541    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.8610   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    2.8317   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    4.1901   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    4.6059   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.6401   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    2.2952   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.1823    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -0.1810   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -2.4481    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -1.1463   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -1.8582   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -2.8078   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -2.0404    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    0.8374   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -2.1613   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.6872   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -2.8868    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.5715    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    0.9569    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    2.5419    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    4.9001   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    5.6577   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    3.9413   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    1.5573   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -0.0250   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.7766    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5666   -0.4759   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -2.4378   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -3.2913    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -2.5364    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 17 19  1  0
 10  5  1  0
 16 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+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   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    4   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0255270
HETATM    1  C1  UNL     1      -1.628  -1.804  -1.612  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.372  -1.335  -0.218  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.750   0.001  -0.238  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.444   0.407  -0.024  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.546  -0.493   0.311  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.681  -1.783  -0.125  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.661  -2.663   0.312  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.557  -2.214   1.243  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.446  -0.919   1.700  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.483  -0.054   1.271  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.739   1.861  -0.095  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.233   2.832  -0.013  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.049   4.190  -0.171  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.332   4.606  -0.419  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.303   3.640  -0.501  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.022   2.295  -0.345  1.00  0.00           C  
HETATM   17  N1  UNL     1      -2.655  -1.182   0.510  1.00  0.00           N  
HETATM   18  C17 UNL     1      -3.493  -0.181  -0.098  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.361  -2.448   0.525  1.00  0.00           C  
HETATM   20  H1  UNL     1      -1.070  -1.146  -2.315  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.706  -1.858  -1.870  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.143  -2.808  -1.723  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.776  -2.040   0.341  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.467   0.837  -0.516  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.015  -2.161  -0.912  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.696  -3.687  -0.092  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.335  -2.887   1.601  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.172  -0.571   2.445  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.384   0.957   1.661  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.271   2.542   0.202  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.780   4.900  -0.092  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.579   5.658  -0.545  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.326   3.941  -0.696  1.00  0.00           H  
HETATM   34  H15 UNL     1       2.816   1.557  -0.457  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.205  -0.025  -1.138  1.00  0.00           H  
HETATM   36  H17 UNL     1      -3.385   0.777   0.483  1.00  0.00           H  
HETATM   37  H18 UNL     1      -4.567  -0.476  -0.085  1.00  0.00           H  
HETATM   38  H19 UNL     1      -4.207  -2.438  -0.209  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.684  -3.291   0.382  1.00  0.00           H  
HETATM   40  H21 UNL     1      -3.836  -2.536   1.523  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   17   23
CONECT    3    4    4   24
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   29
CONECT   11   12   12   16
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   34
CONECT   17   18   19
CONECT   18   35   36   37
CONECT   19   38   39   40
END

HMDB0255270
     RDKit          3D
N,N,1-Trimethyl-3,3-diphenylallylamine
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.6283   -1.8042   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -1.3348   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    0.0005   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.4074   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.4930    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -1.7826   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.6630    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2135    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465   -0.9187    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -0.0541    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.8610   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    2.8317   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    4.1901   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    4.6059   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.6401   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    2.2952   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.1823    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -0.1810   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -2.4481    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -1.1463   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -1.8582   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -2.8078   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -2.0404    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    0.8374   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -2.1613   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.6872   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -2.8868    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.5715    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    0.9569    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    2.5419    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    4.9001   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    5.6577   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    3.9413   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    1.5573   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -0.0250   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.7766    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5666   -0.4759   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -2.4378   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -3.2913    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -2.5364    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 17 19  1  0
 10  5  1  0
 16 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Dimethylamino-1,1-diphenylbutene-(1)	HMDB
N,N-Dimethyl-3,3-diphenyl-1-methylallylamine	HMDB
N,N-Dimethyl-3,3-diphenyl-1-methylallylamine hydrochloride	HMDB
Spasmolytic a29	HMDB

Chemical Formula

C₁₈H₂₁N

Average Molecular Weight

251.373

Monoisotopic Molecular Weight

251.16739968

IUPAC Name

(4,4-diphenylbut-3-en-2-yl)dimethylamine

Traditional Name

(4,4-diphenylbut-3-en-2-yl)dimethylamine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H21N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,1-3H3

InChI Key

QZWMYBWMOFESDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Styrene
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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	3.73	ALOGPS
logP	4.37	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	8.99	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.89 m³·mol⁻¹	ChemAxon
Polarizability	29.79 Å³	ChemAxon
Number of Rings	2	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]+	159.68	30932474
DeepCCS	[M-H]-	157.322	30932474
DeepCCS	[M-2H]-	190.207	30932474
DeepCCS	[M+Na]+	165.773	30932474
AllCCS	[M+H]+	158.7	32859911
AllCCS	[M+H-H2O]+	154.8	32859911
AllCCS	[M+NH4]+	162.4	32859911
AllCCS	[M+Na]+	163.4	32859911
AllCCS	[M-H]-	167.0	32859911
AllCCS	[M+Na-2H]-	166.9	32859911
AllCCS	[M+HCOO]-	166.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N,1-Trimethyl-3,3-diphenylallylamine	CC(C=C(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C	2527.6	Standard polar	33892256
N,N,1-Trimethyl-3,3-diphenylallylamine	CC(C=C(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C	1973.5	Standard non polar	33892256
N,N,1-Trimethyl-3,3-diphenylallylamine	CC(C=C(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C	1910.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N,1-Trimethyl-3,3-diphenylallylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-9450000000-fa0526d92481e4d97fc5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N,1-Trimethyl-3,3-diphenylallylamine 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

109252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122535

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 N,N,1-Trimethyl-3,3-diphenylallylamine (HMDB0255270)

MOL for HMDB0255270 (N,N,1-Trimethyl-3,3-diphenylallylamine)

3D MOL for HMDB0255270 (N,N,1-Trimethyl-3,3-diphenylallylamine)

3D SDF for HMDB0255270 (N,N,1-Trimethyl-3,3-diphenylallylamine)

3D-SDF for HMDB0255270 (N,N,1-Trimethyl-3,3-diphenylallylamine)

PDB for HMDB0255270 (N,N,1-Trimethyl-3,3-diphenylallylamine)

3D PDB for HMDB0255270 (N,N,1-Trimethyl-3,3-diphenylallylamine)

SMILES for HMDB0255270 (N,N,1-Trimethyl-3,3-diphenylallylamine)

INCHI for HMDB0255270 (N,N,1-Trimethyl-3,3-diphenylallylamine)

Structure for HMDB0255270 (N,N,1-Trimethyl-3,3-diphenylallylamine)

3D Structure for HMDB0255270 (N,N,1-Trimethyl-3,3-diphenylallylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra