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Showing metabocard for 4-Methoxy-2-naphthylamine (HMDB0246491)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:30:34 UTC
Update Date2021-09-26 22:55:37 UTC
HMDB IDHMDB0246491
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methoxy-2-naphthylamine
Description4-Methoxy-2-naphthylamine belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 4-Methoxy-2-naphthylamine is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methoxy-2-naphthylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methoxy-2-naphthylamine 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 HMDB0246491 (4-Methoxy-2-naphthylamine)


  Mrv0541 05041406442D          

 13 14  0  0  0  0            999 V2000
    3.5724   -2.8875    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
    0.7145   -1.2375    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
    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
    3.5724   -1.2375    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
    3.5724   -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
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246491 (4-Methoxy-2-naphthylamine)

HMDB0246491
     RDKit          3D
4-Methoxy-2-naphthylamine
 24 25  0  0  0  0  0  0  0  0999 V2000
    2.2686   -2.5417   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -2.1279   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -0.7794   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.1667   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.5010   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.4765   -0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    1.9139    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.9576    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918    1.3566    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    0.3492    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -0.9756    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -1.3393    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.3805    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -1.9869   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -3.6096   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -2.4050    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.1243   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    2.3251   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    3.3665    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    2.9772    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    2.3999    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    0.6390    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -1.7649    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -2.3943    0.1315 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  1  0
  5  7  2  0
  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  3  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0246491 (4-Methoxy-2-naphthylamine)


  Mrv0541 05041406442D          

 13 14  0  0  0  0            999 V2000
    3.5724   -2.8875    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
    0.7145   -1.2375    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
    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
    3.5724   -1.2375    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
    3.5724   -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
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246491

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(N)=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3

> <INCHI_KEY>
SFKZPTYRENGBTJ-UHFFFAOYSA-N

> <FORMULA>
C11H11NO

> <MOLECULAR_WEIGHT>
173.2111

> <EXACT_MASS>
173.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.959882625073753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxynaphthalen-2-amine

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.9761253529999996

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7434409948275627

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
53.67180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxynaphthalen-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246491 (4-Methoxy-2-naphthylamine)

HMDB0246491
     RDKit          3D
4-Methoxy-2-naphthylamine
 24 25  0  0  0  0  0  0  0  0999 V2000
    2.2686   -2.5417   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -2.1279   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -0.7794   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.1667   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.5010   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.4765   -0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    1.9139    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.9576    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918    1.3566    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    0.3492    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -0.9756    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -1.3393    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.3805    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -1.9869   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -3.6096   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -2.4050    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.1243   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    2.3251   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    3.3665    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    2.9772    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    2.3999    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    0.6390    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -1.7649    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -2.3943    0.1315 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  1  0
  5  7  2  0
  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  3  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0246491 (4-Methoxy-2-naphthylamine)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3   10                                                       
CONECT    6    8    9                                                       
CONECT    7    9   11                                                       
CONECT    8    4    6   10                                                  
CONECT    9    6    7   12                                                  
CONECT   10    5    8   11                                                  
CONECT   11    7   10   13                                                  
CONECT   12    9                                                            
CONECT   13    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0246491 (4-Methoxy-2-naphthylamine)

COMPND    HMDB0246491
HETATM    1  C1  UNL     1       2.269  -2.542  -0.262  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.943  -2.128  -0.118  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.593  -0.779  -0.068  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.587   0.167  -0.164  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.237   1.501  -0.115  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.255   2.477  -0.214  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.071   1.914   0.027  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.058   0.958   0.123  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.392   1.357   0.267  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.322   0.349   0.356  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.022  -0.976   0.312  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.698  -1.339   0.169  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.726  -0.380   0.075  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.793  -1.987  -1.093  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.354  -3.610  -0.543  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.874  -2.405   0.662  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.646  -0.124  -0.279  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.099   2.325  -0.799  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.157   3.367   0.312  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.338   2.977   0.065  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.642   2.400   0.303  1.00  0.00           H  
HETATM   22  H9  UNL     1      -4.358   0.639   0.469  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.747  -1.765   0.382  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.435  -2.394   0.131  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    7    7
CONECT    6   18   19
CONECT    7    8   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
END
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SMILES for HMDB0246491 (4-Methoxy-2-naphthylamine)

COC1=CC(N)=CC2=CC=CC=C12
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INCHI for HMDB0246491 (4-Methoxy-2-naphthylamine)

InChI=1S/C11H11NO/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methoxy beta-naphthylamineMeSH
Chemical FormulaC11H11NO
Average Molecular Weight173.2111
Monoisotopic Molecular Weight173.084063979
IUPAC Name4-methoxynaphthalen-2-amine
Traditional Name4-methoxynaphthalen-2-amine
CAS Registry NumberNot Available
SMILES
COC1=CC(N)=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H11NO/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3
InChI KeySFKZPTYRENGBTJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Methoxyaniline
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP2.31ALOGPS
logP1.98ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)3.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area35.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.67 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-171.20530932474
DeepCCS[M+Na]+146.74330932474
AllCCS[M+H]+136.532859911
AllCCS[M+H-H2O]+132.032859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-137.432859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-138.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methoxy-2-naphthylamineCOC1=CC(N)=CC2=CC=CC=C122846.6Standard polar33892256
4-Methoxy-2-naphthylamineCOC1=CC(N)=CC2=CC=CC=C121683.9Standard non polar33892256
4-Methoxy-2-naphthylamineCOC1=CC(N)=CC2=CC=CC=C121815.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methoxy-2-naphthylamine,1TMS,isomer #1COC1=CC(N[Si](C)(C)C)=CC2=CC=CC=C121932.0Semi standard non polar33892256
4-Methoxy-2-naphthylamine,1TMS,isomer #1COC1=CC(N[Si](C)(C)C)=CC2=CC=CC=C121895.9Standard non polar33892256
4-Methoxy-2-naphthylamine,1TMS,isomer #1COC1=CC(N[Si](C)(C)C)=CC2=CC=CC=C122267.6Standard polar33892256
4-Methoxy-2-naphthylamine,2TMS,isomer #1COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC2=CC=CC=C121934.0Semi standard non polar33892256
4-Methoxy-2-naphthylamine,2TMS,isomer #1COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC2=CC=CC=C121991.5Standard non polar33892256
4-Methoxy-2-naphthylamine,2TMS,isomer #1COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC2=CC=CC=C122195.2Standard polar33892256
4-Methoxy-2-naphthylamine,1TBDMS,isomer #1COC1=CC(N[Si](C)(C)C(C)(C)C)=CC2=CC=CC=C122153.7Semi standard non polar33892256
4-Methoxy-2-naphthylamine,1TBDMS,isomer #1COC1=CC(N[Si](C)(C)C(C)(C)C)=CC2=CC=CC=C122050.9Standard non polar33892256
4-Methoxy-2-naphthylamine,1TBDMS,isomer #1COC1=CC(N[Si](C)(C)C(C)(C)C)=CC2=CC=CC=C122404.8Standard polar33892256
4-Methoxy-2-naphthylamine,2TBDMS,isomer #1COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC2=CC=CC=C122371.7Semi standard non polar33892256
4-Methoxy-2-naphthylamine,2TBDMS,isomer #1COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC2=CC=CC=C122392.0Standard non polar33892256
4-Methoxy-2-naphthylamine,2TBDMS,isomer #1COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC2=CC=CC=C122389.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxy-2-naphthylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0900000000-cc6875d9e27af1ea401e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxy-2-naphthylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-naphthylamine 10V, Negative-QTOFsplash10-00di-0900000000-4c1ad417189eea157a872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-naphthylamine 20V, Negative-QTOFsplash10-00di-0900000000-4c1ad417189eea157a872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-naphthylamine 40V, Negative-QTOFsplash10-0006-1900000000-6e06110874aa5a14422c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-naphthylamine 10V, Positive-QTOFsplash10-00di-0900000000-3473e1d34af1c83c89042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-naphthylamine 20V, Positive-QTOFsplash10-00di-0900000000-3e839d897fb91998be282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-2-naphthylamine 40V, Positive-QTOFsplash10-0006-9700000000-37b8d573ab6cbb04a0d62021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151041
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 ]