ContaminantDB: 4,6-diethyl-2-methylbenzene-1,3-diamine

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:49:26 UTC

Update Date

2016-11-09 01:23:04 UTC

Accession Number

CHEM044160

Identification

Common Name

4,6-diethyl-2-methylbenzene-1,3-diamine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
DETDA compound	MeSH
2,6-Diamino-3,5-diethyltoluene	MeSH
Diethyltoluene diamine	MeSH

Chemical Formula

C₁₁H₁₈N₂

Average Molecular Mass

178.279 g/mol

Monoisotopic Mass

178.147 g/mol

CAS Registry Number

2095-01-4

IUPAC Name

4,6-diethyl-2-methylbenzene-1,3-diamine

Traditional Name

4,6-diethyl-2-methylbenzene-1,3-diamine

SMILES

CCC1=CC(CC)=C(N)C(C)=C1N

InChI Identifier

InChI=1S/C11H18N2/c1-4-8-6-9(5-2)11(13)7(3)10(8)12/h6H,4-5,12-13H2,1-3H3

InChI Key

RQEOBXYYEPMCPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diaminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group exactly 2 amino groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Diaminotoluenes

Alternative Parents

Substituents

Diaminotoluene
Aniline or substituted anilines
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	1.03 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.74	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	5.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.78 m³·mol⁻¹	ChemAxon
Polarizability	21.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-83ead03dffc0a9ef981f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-0900000000-e0c8c832c96b536eba72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-2900000000-e2be38c5c86a2f1f5372	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-1dd45dbd3adeb408712a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-b58b6d7716755c3baa1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ta-0900000000-491deb16b56533c41389	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

74979

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

4,6-diethyl-2-methylbenzene-1,3-diamine (CHEM044160)

Structure for CHEM044160: 4,6-diethyl-2-methylbenzene-1,3-diamine