ContaminantDB: N-Phenyl-1-naphthylamine

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:50:11 UTC

Update Date

2016-11-09 01:15:13 UTC

Accession Number

CHEM015404

Identification

Common Name

N-Phenyl-1-naphthylamine

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Anilinonaphthalene	MeSH
1-N-Phenylnaphthylamine	MeSH

Chemical Formula

C₁₆H₁₃N

Average Molecular Mass

219.281 g/mol

Monoisotopic Mass

219.105 g/mol

CAS Registry Number

90-30-2

IUPAC Name

N-phenylnaphthalen-1-amine

Traditional Name

PANA

SMILES

N(C1=CC=CC=C1)C1=CC=CC2=CC=CC=C12

InChI Identifier

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

InChI Key

XQVWYOYUZDUNRW-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:34876 )

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	0.0029 g/L	ALOGPS
logP	4.57	ALOGPS
logP	4.4	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	19.74	ChemAxon
pKa (Strongest Basic)	0.34	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	25.09 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	splash10-0fr6-2950000000-d0a966ab68d58185b4ad	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0920000000-c4d0cad12ff43d0151c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0290000000-b59e89ffe4ed34da9c2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0006-0940000000-17a8ee74e190ccc0e7be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0930000000-ad72a569dbc088d8a6e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-91e9219067002f9c3ed9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0390000000-822ca25cc3887998f138	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0290000000-32379f4ecd689259922b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0090000000-5b9424aa6f214ed1749b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00kf-0910000000-f64f8a9dcdc5f200cc9a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0090000000-0d679ff064ddb0720c2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-006x-4690000000-c0dd64168bef9fc48734	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0920000000-fc8b2f5b36e8a4b6ef91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-016u-4900000000-f2dfb95e92b169bc27c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00kf-4910000000-5c32cd508f41687acad7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-6920000000-7d701a245c903fab9132	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00kf-0910000000-e7f5399bc3c8f89c514d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-006x-1960000000-f64ed1be0f2ae9ce4c77	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0006-0900000000-7404c89cf63dac18184d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-85a8c95feae5f85039c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0190000000-ec9f46d56864ccb40394	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-6980000000-12240b8aa2ab999b6c05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-08d4d2ed0161b6aee547	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-a4f0664fda2684e43ab7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-2950000000-d93642a37b81e471d585	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014i-1290000000-629887ec9da749ce45c9	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

7013

Kegg Compound ID

C14405

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-Phenyl-1-naphthylamine (CHEM015404)

Structure for CHEM015404: N-Phenyl-1-naphthylamine