ContaminantDB: N-Phenyl-2-naphthylamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-20 16:12:04 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016037

Identification

Common Name

<i>N</i>-Phenyl-2-naphthylamine

Class

Small Molecule

Description

N-Phenyl-2-naphthylamine is found in root vegetables. N-Phenyl-2-naphthylamine is a constituent of Daucus carota (carrot).

Contaminant Sources

FooDB Chemicals
IARC Carcinogens Group 3
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Neozone	Kegg
2-Phenylaminonaphthalene	Kegg
2-(N-phenylamino)Naphthalene	HMDB
2-Anilinonaphthalene	HMDB, MeSH
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, MeSH
Neozon D	HMDB, MeSH
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	MeSH, HMDB

Chemical Formula

C₁₆H₁₃N

Average Molecular Mass

219.281 g/mol

Monoisotopic Mass

219.105 g/mol

CAS Registry Number

135-88-6

IUPAC Name

N-phenylnaphthalen-2-amine

Traditional Name

anilinonaphthalene

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

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

Substituents

Naphthalene
Aniline or substituted anilines
Monocyclic benzene moiety
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthalenes (CHEBI:34877 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbc-2960000000-e541d4d4aba1b6b4ecdf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-014r-0980000000-3e9c69c3e19f4df1aa5e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0006-0920000000-335617431b110558af16	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0390000000-92378018db10ff7f51f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00di-0390000000-9109067645222d654090	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-00dl-0490000000-93130be26fed1df7b7f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-006x-3790000000-f72bf447a80c1a144cba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-4920000000-ba2665fa7d2a60fea21d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0390000000-95156cc3b2db218e9361	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0090000000-bb86100e04b4ca84d8dc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0090000000-10950191b65245540692	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0390000000-5e0507a1b4c1fe30002a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-3900000000-47a3dbcdab95fc879fe7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00kf-3900000000-6a971670a608e371e089	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-54be44e455c90d93e522	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0190000000-2ab649fc5c68a4fb38a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-6920000000-57dd3b6e723efa162c72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-9027f8ee8c611f42cf45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-2269f7c73b9fdd2b861c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016u-4930000000-8083e8e81d16aaa58cef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-2019304f8cc1a03c307e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-2019304f8cc1a03c307e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0390000000-d9ff17cf453752c5f030	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-48637c4bed0a487a06c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-48637c4bed0a487a06c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-0950000000-e8d760bb64add21dae26	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032865

FooDB ID

FDB010843

Phenol Explorer ID

Not Available

KNApSAcK ID

C00039881

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8355

ChEBI ID

Not Available

PubChem Compound ID

8679

Kegg Compound ID

C14694

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

<i>N</i>-Phenyl-2-naphthylamine (CHEM016037)

Structure for CHEM016037: <i>N</i>-Phenyl-2-naphthylamine