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Showing metabocard for 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide (HMDB0246168)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:12:18 UTC
Update Date2021-09-26 22:55:03 UTC
HMDB IDHMDB0246168
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide
Description2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide, also known as N-t-butyl-alpha-phenylnitrone or alpha phenyl-tert-butyl nitrone, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-propanamine, 2-methyl-n-(phenylmethylene)-, n-oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246168 (2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide)


  Mrv1652309112101122D          

 13 13  0  0  0  0            999 V2000
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  3  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
    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   -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
    2.1434    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  CHG  2   5   1  13  -1
M  END
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3D MOL for HMDB0246168 (2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide)

HMDB0255243
     RDKit          3D
n-tert-butyl-alpha-phenylnitrone
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.6262    0.5602    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.2830    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -1.1506   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    1.1710   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.5373    0.2257 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2913    1.8154    0.5078 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1634   -0.3593   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -0.2993   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -1.4404   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -1.4133   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -0.2693   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    0.8621   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432    0.8302   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    0.3163    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    1.6164    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.0639    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -1.3377   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -1.8837    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -1.2762   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    1.5088   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    0.6166   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    2.0755   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -1.3609   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -2.3529   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -2.3022   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979   -0.2450   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    1.8012    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    1.7608    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  CHG  2   5   1   6  -1
M  END
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3D SDF for HMDB0246168 (2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide)


  Mrv1652309112101122D          

 13 13  0  0  0  0            999 V2000
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  3  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
    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   -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
    2.1434    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  CHG  2   5   1  13  -1
M  END
> <DATABASE_ID>
HMDB0246168

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)[N+]([O-])=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3

> <INCHI_KEY>
IYSYLWYGCWTJSG-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.247

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.38766089556941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butyl-1-phenylmethanimine oxide

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
-0.44259513913841214

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.36786825381645

> <JCHEM_POLAR_SURFACE_AREA>
26.07

> <JCHEM_REFRACTIVITY>
56.858500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-1-phenylmethanimine oxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246168 (2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide)

HMDB0255243
     RDKit          3D
n-tert-butyl-alpha-phenylnitrone
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.6262    0.5602    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.2830    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -1.1506   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    1.1710   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.5373    0.2257 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2913    1.8154    0.5078 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1634   -0.3593   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -0.2993   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -1.4404   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -1.4133   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -0.2693   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    0.8621   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432    0.8302   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    0.3163    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    1.6164    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.0639    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -1.3377   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -1.8837    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -1.2762   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    1.5088   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    0.6166   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    2.0755   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -1.3609   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -2.3529   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -2.3022   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979   -0.2450   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    1.8012    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    1.7608    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  CHG  2   5   1   6  -1
M  END
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PDB for HMDB0246168 (2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide)

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   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.127   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   6.160   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0246168 (2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide)

COMPND    HMDB0246168
HETATM    1  C1  UNL     1      -2.966  -0.396   0.828  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.071  -0.289  -0.413  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.494  -1.380  -1.359  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.282   1.083  -0.971  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.686  -0.523  -0.022  1.00  0.00           N1+
HETATM    6  O1  UNL     1      -0.447  -1.735   0.537  1.00  0.00           O1-
HETATM    7  C5  UNL     1       0.203   0.344  -0.200  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.622   0.288   0.123  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.222  -0.787   0.702  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.593  -0.775   0.986  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.352   0.328   0.682  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.765   1.427   0.096  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.430   1.374  -0.163  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.973  -0.692   0.428  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.600  -1.150   1.529  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.098   0.612   1.278  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.929  -1.296  -2.313  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.289  -2.353  -0.841  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.596  -1.311  -1.514  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.731   1.291  -1.905  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.021   1.822  -0.189  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.373   1.219  -1.144  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.125   1.307  -0.674  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.678  -1.683   0.965  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.055  -1.640   1.448  1.00  0.00           H  
HETATM   26  H13 UNL     1       5.408   0.361   0.891  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.377   2.290  -0.138  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.977   2.264  -0.633  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    5
CONECT    3   17   18   19
CONECT    4   20   21   22
CONECT    5    6    7    7
CONECT    7    8   23
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   28
END
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SMILES for HMDB0246168 (2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide)

CC(C)(C)[N+]([O-])=CC1=CC=CC=C1
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INCHI for HMDB0246168 (2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide)

InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3
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Synonyms
ValueSource
N-Benzylidene-2-methylpropylamine N-oxideHMDB
N-t-Butyl-alpha-phenylnitroneHMDB
N-Tert-butyl-alpha-phenylnitroneHMDB
N-Tert-butylphenylnitroneHMDB
alpha Phenyl-tert-butyl nitroneHMDB
alpha-PBNHMDB
alpha-Phenyl-N-tert-butyl nitroneHMDB
alpha-Phenyl-t-butyl nitroneHMDB
alpha-Phenyl-tert-butylnitroneHMDB
Phenyl butyl nitroneHMDB
Phenyl-N-tert-butylnitroneHMDB
Phenyl-N-tert-butylnitrone, (Z)-isomerHMDB
Phenyl-butyl-nitroneHMDB
Phenyl-tert-butylnitroneHMDB
Chemical FormulaC11H15NO
Average Molecular Weight177.247
Monoisotopic Molecular Weight177.115364107
IUPAC NameN-tert-butyl-1-phenylmethanimine oxide
Traditional NameN-tert-butyl-1-phenylmethanimine oxide
CAS Registry NumberNot Available
SMILES
CC(C)(C)[N+]([O-])=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3
InChI KeyIYSYLWYGCWTJSG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Shiff base
  • Nitrone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.4ALOGPS
logP-0.44ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.86 m³·mol⁻¹ChemAxon
Polarizability20.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.61430932474
DeepCCS[M-H]-136.25430932474
DeepCCS[M-2H]-169.41930932474
DeepCCS[M+Na]+144.70530932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+133.632859911
AllCCS[M+NH4]+141.632859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-142.232859911
AllCCS[M+HCOO]-143.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.0031 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.09 minutes32390414

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxideCC(C)(C)[N+]([O-])=CC1=CC=CC=C11774.0Standard polar33892256
2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxideCC(C)(C)[N+]([O-])=CC1=CC=CC=C11774.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-3316da42e7727d0cdb402021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4237
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4390
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]