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Showing metabocard for 2-(1-Naphthyl)acetamide (HMDB0032710)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:20 UTC
Update Date2023-02-21 17:22:35 UTC
HMDB IDHMDB0032710
Secondary Accession Numbers
  • HMDB32710
Metabolite Identification
Common Name2-(1-Naphthyl)acetamide
Description2-(1-Naphthyl)acetamide, also known as alpha-naa amide or alpha-naphthaleneacetamide, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a significant number of articles have been published on 2-(1-Naphthyl)acetamide.
Structure
Data?1677000155
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032710 (2-(1-Naphthyl)acetamide)


  Mrv0541 02241220342D          

 14 15  0  0  0  0            999 V2000
   -0.7421   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032710 (2-(1-Naphthyl)acetamide)

HMDB0032710
     RDKit          3D
2-(1-Naphthyl)acetamide
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.1745    0.4209   -0.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.4393    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.7755    1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    0.0729   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    0.0046    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    0.0080    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -0.0797    2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -0.1727    2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -0.1792    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -0.2766   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -0.2870   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -0.2006   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -0.1059   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -0.0919   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.4632   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    1.3061   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -0.8687   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    0.9059   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.0634    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -0.0673    3.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -0.2410    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -0.3451    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.3667   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -0.2058   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -0.0451   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0032710 (2-(1-Naphthyl)acetamide)


  Mrv0541 02241220342D          

 14 15  0  0  0  0            999 V2000
   -0.7421   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032710

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CC1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)

> <INCHI_KEY>
XFNJVKMNNVCYEK-UHFFFAOYSA-N

> <FORMULA>
C12H11NO

> <MOLECULAR_WEIGHT>
185.2218

> <EXACT_MASS>
185.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.818852962396743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(naphthalen-1-yl)acetamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.793528248333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.658120408979247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4229039398449586

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
55.638000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-naphthaleneacetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032710 (2-(1-Naphthyl)acetamide)

HMDB0032710
     RDKit          3D
2-(1-Naphthyl)acetamide
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.1745    0.4209   -0.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.4393    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.7755    1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    0.0729   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    0.0046    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    0.0080    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -0.0797    2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -0.1727    2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -0.1792    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -0.2766   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -0.2870   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -0.2006   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -0.1059   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -0.0919   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.4632   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    1.3061   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -0.8687   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    0.9059   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.0634    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -0.0673    3.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -0.2410    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -0.3451    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.3667   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -0.2058   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -0.0451   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0032710 (2-(1-Naphthyl)acetamide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.385  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.385  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.617  -2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.003  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.003  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.617   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.617   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.385   2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.001   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.001   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.385  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.617   0.384   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.771   1.924   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.003  -0.384   0.000  0.00  0.00           N+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0032710 (2-(1-Naphthyl)acetamide)

COMPND    HMDB0032710
HETATM    1  N1  UNL     1       4.175   0.421  -0.769  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.025   0.439   0.082  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.236   0.776   1.258  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.711   0.073  -0.458  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.579   0.005   0.439  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.618   0.008   1.791  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.541  -0.080   2.583  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.761  -0.173   2.004  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.839  -0.179   0.610  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.082  -0.277  -0.011  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.206  -0.287  -1.382  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.071  -0.201  -2.119  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.845  -0.106  -1.508  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.690  -0.092  -0.144  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.518  -0.463  -1.165  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.650   1.306  -0.976  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.869  -0.869  -1.048  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.484   0.906  -1.217  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.541   0.063   2.325  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.418  -0.067   3.674  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.669  -0.241   2.560  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.958  -0.345   0.616  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.214  -0.367  -1.815  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.132  -0.206  -3.191  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.020  -0.045  -2.139  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3    4
CONECT    4    5   17   18
CONECT    5    6    6   14
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14   25
END
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SMILES for HMDB0032710 (2-(1-Naphthyl)acetamide)

NC(=O)CC1=CC=CC2=C1C=CC=C2
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INCHI for HMDB0032710 (2-(1-Naphthyl)acetamide)

InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-NaphthylacetamideChEBI
alpha-NAA amideChEBI
alpha-NaphthaleneacetamideChEBI
alpha-Naphthaleneacetic acid amideChEBI
alpha-NaphthylacetamideChEBI
Amid-thinChEBI
Amid-thin WChEBI
Dirigol NChEBI
Dirigol-NChEBI
FrufixChEBI
NAAmChEBI
RootoneChEBI
1-NaphthaleneacetamideKegg
a-NAA amideGenerator
Α-naa amideGenerator
a-NaphthaleneacetamideGenerator
Α-naphthaleneacetamideGenerator
a-Naphthaleneacetate amideGenerator
a-Naphthaleneacetic acid amideGenerator
alpha-Naphthaleneacetate amideGenerator
Α-naphthaleneacetate amideGenerator
Α-naphthaleneacetic acid amideGenerator
a-NaphthylacetamideGenerator
Α-naphthylacetamideGenerator
1-Naphthalene acetamideHMDB
1-Naphthyl-acetamideHMDB
2-(1-Naphthyl)acetamide, isoHMDB
N-Acetyl-1-naphthylamineHMDB
Naphthalene acetamideHMDB
NAAmideMeSH
alpha-Naphthalene acetamideMeSH
NaphthaleneacetamideMeSH
Chemical FormulaC12H11NO
Average Molecular Weight185.2218
Monoisotopic Molecular Weight185.084063979
IUPAC Name2-(naphthalen-1-yl)acetamide
Traditional Name1-naphthaleneacetamide
CAS Registry Number86-86-2
SMILES
NC(=O)CC1=CC=CC2=C1C=CC=C2
InChI Identifier
InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)
InChI KeyXFNJVKMNNVCYEK-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
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point184 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.039 mg/mL at 40 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.086 g/LALOGPS
logP2.07ALOGPS
logP1.79ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)16.66ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.64 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.78331661259
DarkChem[M-H]-137.74331661259
DeepCCS[M+H]+138.02730932474
DeepCCS[M-H]-135.52430932474
DeepCCS[M-2H]-171.03830932474
DeepCCS[M+Na]+146.25930932474
AllCCS[M+H]+140.232859911
AllCCS[M+H-H2O]+135.832859911
AllCCS[M+NH4]+144.232859911
AllCCS[M+Na]+145.432859911
AllCCS[M-H]-141.832859911
AllCCS[M+Na-2H]-142.032859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(1-Naphthyl)acetamideNC(=O)CC1=CC=CC2=C1C=CC=C23304.8Standard polar33892256
2-(1-Naphthyl)acetamideNC(=O)CC1=CC=CC2=C1C=CC=C21922.9Standard non polar33892256
2-(1-Naphthyl)acetamideNC(=O)CC1=CC=CC2=C1C=CC=C21946.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(1-Naphthyl)acetamide,1TMS,isomer #1C[Si](C)(C)NC(=O)CC1=CC=CC2=CC=CC=C121936.8Semi standard non polar33892256
2-(1-Naphthyl)acetamide,1TMS,isomer #1C[Si](C)(C)NC(=O)CC1=CC=CC2=CC=CC=C121963.1Standard non polar33892256
2-(1-Naphthyl)acetamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)CC1=CC=CC2=CC=CC=C12)[Si](C)(C)C2044.5Semi standard non polar33892256
2-(1-Naphthyl)acetamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)CC1=CC=CC2=CC=CC=C12)[Si](C)(C)C2133.4Standard non polar33892256
2-(1-Naphthyl)acetamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CC1=CC=CC2=CC=CC=C122163.3Semi standard non polar33892256
2-(1-Naphthyl)acetamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CC1=CC=CC2=CC=CC=C122148.6Standard non polar33892256
2-(1-Naphthyl)acetamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2492.8Semi standard non polar33892256
2-(1-Naphthyl)acetamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2565.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Naphthyl)acetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1900000000-c06434e5e90e566656fe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Naphthyl)acetamide 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 - 2-(1-Naphthyl)acetamide 10V, Positive-QTOFsplash10-00kr-0900000000-83acde4005592f3367ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 20V, Positive-QTOFsplash10-014i-0900000000-34773753b20a7508536f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 40V, Positive-QTOFsplash10-014l-2900000000-a2c17c68d8103b39ba5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 10V, Negative-QTOFsplash10-001i-0900000000-e3c56c024c16254df4842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 20V, Negative-QTOFsplash10-000x-1900000000-c2ae5ae2c2bfa32084c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 40V, Negative-QTOFsplash10-0006-9300000000-28b6448af7f8909fbee42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 10V, Positive-QTOFsplash10-000l-0900000000-cdf502567c4f0ef50eb92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 20V, Positive-QTOFsplash10-0006-0900000000-88031e5ffecfa93f4c742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 40V, Positive-QTOFsplash10-0006-1900000000-89f1cf8c1d03619f03242021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 10V, Negative-QTOFsplash10-000x-0900000000-0bc130e61efbd9476b572021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 20V, Negative-QTOFsplash10-0006-4900000000-587af4a310de55aa18182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Naphthyl)acetamide 40V, Negative-QTOFsplash10-0006-8900000000-118feedcfbb375f8d09d2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010671
KNApSAcK IDNot Available
Chemspider ID6600
KEGG Compound IDC18533
BioCyc IDALPHA-NAPHTHALENEACETAMIDE
BiGG IDNot Available
Wikipedia Link1-Naphthaleneacetamide
METLIN IDNot Available
PubChem Compound6861
PDB IDNot Available
ChEBI ID81810
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1155541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .