ContaminantDB: N-(1-Naphthyl)ethylenediamine dihydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:28:47 UTC

Update Date

2016-11-09 01:15:23 UTC

Accession Number

CHEM016359

Identification

Common Name

N-(1-Naphthyl)ethylenediamine dihydrochloride

Class

Small Molecule

Description

An ethylenediamine dihydrochloride compound having an N-(1-naphthyl) substituent.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Marshall's reagent	ChEBI
N-(1-Naphthyl)ethylenediamine.2hCL	ChEBI
N-(1-Napthyl)ethylene diamine dihydrochloride	ChEBI
N-(1-Napthyl)ethylene diamine HCL	ChEBI
N-1-Naphthalenyl-1,2-ethanediamine dihydrochloride	ChEBI
N-Naphthyl-ethylene-diammonium dichloride	MeSH
N-1-Naphthylethylenediamine	MeSH
N-1-EDAN	MeSH
N-1-Ethylenediaminonaphthalene	MeSH
N-(1-Naphthyl)ethylenediamine monohydrochloride	MeSH
N-(1-Naphthyl)ethylenediamine	MeSH

Chemical Formula

C₁₂H₁₆Cl₂N₂

Average Molecular Mass

259.170 g/mol

Monoisotopic Mass

258.069 g/mol

CAS Registry Number

1465-25-4

IUPAC Name

N1-(naphthalen-1-yl)ethane-1,2-diamine dihydrochloride

Traditional Name

N-(1-naphthyl)ethylenediamine dihydrochloride

SMILES

Cl.Cl.NCCNC1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H

InChI Key

MZNYWPRCVDMOJG-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
Secondary aliphatic/aromatic amine
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Hydrochloride
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

hydrochloride (CHEBI:53452 )

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	0.16 g/L	ALOGPS
logP	2.35	ALOGPS
logP	1.64	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	9.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.65 m³·mol⁻¹	ChemAxon
Polarizability	21.63 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-aa44f54390ca39d4c8b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-aa44f54390ca39d4c8b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0090000000-aa44f54390ca39d4c8b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-4b17d9be03381ad6ae78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-4b17d9be03381ad6ae78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0090000000-4b17d9be03381ad6ae78	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

53452

PubChem Compound ID

15106

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-(1-Naphthyl)ethylenediamine dihydrochloride (CHEM016359)

Structure for CHEM016359: N-(1-Naphthyl)ethylenediamine dihydrochloride