4,6-diethyl-2-methylbenzene-1,3-diamine (CED0049276)

Record Information

Version

1.0

Creation Date

2016-06-03 11:49:26 UTC

Update Date

2026-08-18 12:13:38 UTC

Accession Number

CHEM044160

Identification

Common Name

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

Class

Small Molecule

Description

4,6-diethyl-2-methylbenzene-1,3-diamine is an organic compound with the chemical formula C11H18N2 and an average molecular weight of 178.28 g/mol. 4,6-diethyl-2-methylbenzene-1,3-diamine belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. Within the broader chemical hierarchy, it is classified under the superclass of benzenoids. The compound is associated with seven recorded sources of presence or release. In the category of electrical and electronic equipment, it is found in antennas, coils, magnets, thin magnetic films, and communication cables or conductors. Additionally, it has been identified in building and construction materials, specifically in roofs, as well as in household items such as coins.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-83ead03dffc0a9ef981f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-0900000000-e0c8c832c96b536eba72	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-2900000000-e2be38c5c86a2f1f5372	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-1dd45dbd3adeb408712a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-b58b6d7716755c3baa1e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ta-0900000000-491deb16b56533c41389	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
739.0	Log mg/kg	[420:1300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
499	Roofs	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
571	Coins	Household items	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Acetyl-CoA carboxylase	Q3V4E6	Zea mays	Predicted (SEA)	0.934191
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	91.0836
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q27713	Plasmodium berghei str. ANKA	Predicted (SEA)	19.9294
Click to view 3D structure	Dihydrofolate reductase	P04174	Neisseria gonorrhoeae	Predicted (SEA)	17.1268
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	475.892
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 1	P9WQD9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	28.5707
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	6428.24
Click to view 3D structure	Retinal dehydrogenase 2	O94788	Humans	Predicted (SEA)	30.984
Click to view 3D structure	Dihydrofolate reductase	P00381	Lactobacillus casei	Predicted (SEA)	375.622
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	2964.34
Click to view 3D structure	4'-phosphopantetheinyl transferase PptT	O33336	Mycobacterium tuberculosis	Predicted (SEA)	15.7255
Click to view 3D structure	Dihydrofolate reductase	Q920D2	Rattus norvegicus	Predicted (SEA)	491.851
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	2662.44
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	3726.18
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	4148.51
Click to view 3D structure	Dihydrofolate reductase	P00378	Gallus gallus	Predicted (SEA)	181.155
Click to view 3D structure	Dihydrofolate reductase	Q8Z9J9	Salmonella enterica subsp. enterica serovar Typhi	Predicted (SEA)	162.004
Click to view 3D structure	Acetylcholinesterase	P23795	Bos taurus	Predicted (SEA)	532.489
Click to view 3D structure	Gastrotropin	P51161	Humans	Predicted (SEA)	13.1565
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	2807.79
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	3920.49
Click to view 3D structure	DNA-3-methyladenine glycosylase 1	P05100	Escherichia coli (strain K12)	Predicted (SEA)	10.1204
Click to view 3D structure	Aldehyde dehydrogenase, mitochondrial	P05091	Humans	Predicted (SEA)	154.842
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	6183.49
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	438.914