NP-MRD: Showing NP-Card for N-phenyl-β-naphthylamine (NP0007287)

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Record Information

Version

2.0

Created at

2020-12-09 04:07:34 UTC

Updated at

2021-08-19 23:59:44 UTC

NP-MRD ID

NP0007287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-phenyl-β-naphthylamine

Provided By

NPAtlas

Description

N-Phenyl-2-naphthylamine, also known as neozone or 2-anilinonaphthalene, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. N-phenyl-β-naphthylamine is found in Aconitum karakolicum, Rhaponticum repens, Artocarpus gomezianus, Arundo donax, Bupleurum aureum, Centaurea salonitana, Lavandula angustifolia, Reseda lutea, Reseda luteola and Streptomyces. N-phenyl-β-naphthylamine was first documented in 2007 (PMID: 17887721). Based on a literature review very few articles have been published on N-Phenyl-2-naphthylamine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118393D          

 30 32  0  0  0  0            999 V2000
   -5.0970   -0.0577    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.4155    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -0.4550    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.1301   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.1220   -1.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    0.0533   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.6804    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.7935    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.2543    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.3419    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -0.2089    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.8532   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.9436   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -0.3902   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.4774   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    0.2346   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    0.2639   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030   -0.0317    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -0.6800    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.7637    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.2666   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.1244    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.3042    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.8482    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -0.1518    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -1.2791   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.4419   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.9827   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.4881   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    0.5500   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 15  6  1  0  0  0  0
 14  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END

     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.0970   -0.0577    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.4155    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -0.4550    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.1301   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.1220   -1.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    0.0533   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.6804    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.7935    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.2543    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.3419    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -0.2089    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.8532   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.9436   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -0.3902   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.4774   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    0.2346   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    0.2639   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030   -0.0317    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -0.6800    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.7637    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.2666   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.1244    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.3042    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.8482    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -0.1518    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -1.2791   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.4419   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.9827   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.4881   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    0.5500   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  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 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  6  1  0
 14  9  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END


  Mrv1652306242118393D          

 30 32  0  0  0  0            999 V2000
   -5.0970   -0.0577    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.4155    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -0.4550    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.1301   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.1220   -1.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    0.0533   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.6804    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.7935    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.2543    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.3419    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -0.2089    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.8532   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.9436   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -0.3902   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.4774   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    0.2346   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    0.2639   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030   -0.0317    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -0.6800    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.7637    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.2666   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.1244    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.3042    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.8482    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -0.1518    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -1.2791   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.4419   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.9827   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.4881   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    0.5500   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 15  6  1  0  0  0  0
 14  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C2C([H])=C([H])C([H])=C([H])C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H

> <INCHI_KEY>
KEQFTVQCIQJIQW-UHFFFAOYSA-N

> <FORMULA>
C16H13N

> <MOLECULAR_WEIGHT>
219.2811

> <EXACT_MASS>
219.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.210648338480482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenylnaphthalen-2-amine

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.402648348

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.5173759406351984

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
70.99440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anilinonaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.0970   -0.0577    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.4155    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -0.4550    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.1301   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.1220   -1.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    0.0533   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.6804    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.7935    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.2543    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.3419    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -0.2089    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.8532   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.9436   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -0.3902   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.4774   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    0.2346   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    0.2639   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030   -0.0317    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -0.6800    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.7637    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.2666   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.1244    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.3042    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.8482    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -0.1518    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -1.2791   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.4419   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.9827   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.4881   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    0.5500   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  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 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  6  1  0
 14  9  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.097  -0.058   0.434  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.002  -0.416   1.196  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.716  -0.455   0.707  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.466  -0.130  -0.596  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.157  -0.122  -1.163  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.056   0.053  -0.477  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.223   0.680   0.729  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.464   0.794   1.368  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.558   0.254   0.758  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.812   0.342   1.355  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.907  -0.209   0.724  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.813  -0.853  -0.492  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.578  -0.944  -1.086  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.452  -0.390  -0.461  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.214  -0.477  -1.050  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.546   0.235  -1.392  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.814   0.264  -0.876  0.00  0.00           C+0
HETATM   18  H   UNK     0      -6.103  -0.032   0.835  0.00  0.00           H+0
HETATM   19  H   UNK     0      -4.182  -0.680   2.247  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.921  -0.764   1.364  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.122  -0.267  -2.214  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.646   1.124   1.198  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.541   1.304   2.332  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.917   0.848   2.320  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.905  -0.152   1.175  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.712  -1.279  -0.961  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.462  -1.442  -2.041  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.133  -0.983  -2.006  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.322   0.488  -2.424  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.652   0.550  -1.505  0.00  0.00           H+0
CONECT    1    2   17   18                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14    6   28                                                  
CONECT   16    4   17   29                                                  
CONECT   17   16    1   30                                                  
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

RDKit          3D

30 32  0  0  0  0  0  0  0  0999 V2000
   -5.0970   -0.0577    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.4155    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -0.4550    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.1301   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.1220   -1.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    0.0533   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.6804    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.7935    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.2543    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.3419    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -0.2089    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.8532   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.9436   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -0.3902   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.4774   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    0.2346   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    0.2639   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030   -0.0317    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -0.6800    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.7637    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.2666   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.1244    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.3042    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.8482    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -0.1518    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -1.2791   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.4419   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.9827   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.4881   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    0.5500   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  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 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  6  1  0
 14  9  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Neozone	Kegg
2-Phenylaminonaphthalene	Kegg
2-(N-Phenylamino)naphthalene	HMDB
2-Anilinonaphthalene	HMDB
2-Naphthylphenylamine	HMDB
Ac eto PBN	HMDB
Aceto PBN	HMDB
Agerite	HMDB
Agerite powder	HMDB
AK 1 (stabilizer)	HMDB
Anilinonaphthalene	HMDB
Antioxidant 116	HMDB
Antioxidant D	HMDB
Antioxidant PBN	HMDB
Antioxygene MC	HMDB
beta -Naphthylphenylamine	HMDB
beta-Naphthylphenylamine	HMDB
Fenyl-beta -naftylamin	HMDB
Fenyl-beta-naftylamin	HMDB
N-(2-Naphthyl)-N-phenylamine	HMDB
N-(2-Naphthyl)aniline	HMDB
N-2-Naphthylaniline	HMDB
N-beta -Naphthyl-N-phenylamine	HMDB
N-beta-Naphthyl-N-phenylamine	HMDB
N-Fenyl-2-aminonaftalen	HMDB
N-Phenyl-2-naphthalenamine	HMDB
N-Phenyl-beta -naphthylamine	HMDB
N-Phenyl-beta-naphthylamine	HMDB
N-Phenylnaphthalen-2-amine	HMDB
Naftam 2	HMDB
Neosone D	HMDB
Neozon D	HMDB
Neozone D	HMDB
Nilox pbna	HMDB
Noclizer D	HMDB
Nocrac D	HMDB
Nonox D	HMDB
Nonox DN	HMDB
Nonox dnstabilizer ar	HMDB
P.b.N	HMDB
PBN	HMDB
PBNA	HMDB
Phenyl-2-naphthylamine	HMDB
Phenyl-beta -naphthylamine	HMDB
Phenyl-beta-naphthylamine	HMDB
Phenyl-beta-naphtilamine	HMDB
Stabilator a.r	HMDB
Stabilizator ar	HMDB
Stabilizer ar	HMDB
Vulkanox PBN	HMDB
Phenyl beta-naphthylamine	HMDB

Chemical Formula

C₁₆H₁₃N

Average Mass

219.2811 Da

Monoisotopic Mass

219.10480 Da

IUPAC Name

N-phenylnaphthalen-2-amine

Traditional Name

anilinonaphthalene

CAS Registry Number

Not Available

SMILES

N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H

InChI Key

KEQFTVQCIQJIQW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum karakolicum	LOTUS Database	35616633
Acroptilon repens	LOTUS Database	35616633
Artocarpus gomezianus	LOTUS Database	35616633
Arundo donax	LOTUS Database	35616633
Bupleurum aureum	LOTUS Database	35616633
Centaurea salonitana	LOTUS Database	35616633
Daucus carota	KNApSAcK Database	22123792
Lavandula angustifolia	LOTUS Database	35616633
Reseda lutea	LOTUS Database	35616633
Reseda luteola	LOTUS Database	35616633
Streptomyces	NPAtlas	17887721

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. isolate GW6225	KNApSAcK Database	22123792

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.31 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.53	ALOGPS
logP	4.4	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.99 m³·mol⁻¹	ChemAxon
Polarizability	25.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000913

HMDB ID

HMDB0032865

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8679

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

rw1267641

References

General References

Shaaban KA, Shaaban M, Grun-Wollny I, Maier A, Fiebig HH, Laatsch H: Julichrome Q6 glucuronide, a monomeric subunit of the julimycin B-I complex from a terrestrial Streptomyces sp. J Nat Prod. 2007 Oct;70(10):1545-50. doi: 10.1021/np070196h. Epub 2007 Sep 22. [PubMed:17887721 ]

Showing NP-Card for N-phenyl-β-naphthylamine (NP0007287)

MOL for NP0007287 (N-phenyl-β-naphthylamine)

3D MOL for NP0007287 (N-phenyl-β-naphthylamine)

3D SDF for NP0007287 (N-phenyl-β-naphthylamine)

3D-SDF for NP0007287 (N-phenyl-β-naphthylamine)

PDB for NP0007287 (N-phenyl-β-naphthylamine)

3D PDB for NP0007287 (N-phenyl-β-naphthylamine)

SMILES for NP0007287 (N-phenyl-β-naphthylamine)

INCHI for NP0007287 (N-phenyl-β-naphthylamine)

Structure for NP0007287 (N-phenyl-β-naphthylamine)

3D Structure for NP0007287 (N-phenyl-β-naphthylamine)