3,3’,5,5’-tetramethyl-4,4’-diaminodicyclohexylmethane (CED0174252)

Record Information

Version

1.0

Creation Date

2016-06-03 10:38:09 UTC

Update Date

2026-08-19 22:23:45 UTC

Accession Number

CHEM043144

Identification

Common Name

3,3’,5,5’-tetramethyl-4,4’-diaminodicyclohexylmethane

Class

Small Molecule

Description

3,3’,5,5’-tetramethyl-4,4’-diaminodicyclohexylmethane (C17H34N2) is an organic nitrogen compound with an average molecular weight of 266.47 g/mol. 3,3’,5,5’-tetramethyl-4,4’-diaminodicyclohexylmethane belongs to the cyclohexylamines, a subclass of organonitrogen compounds within the organic compounds. This substance has been identified in two recorded sources: drinking water (specifically drinking water and water supply) and floors within building and construction. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₃₄N₂

Average Molecular Mass

266.473 g/mol

Monoisotopic Mass

266.272 g/mol

CAS Registry Number

65962-45-0

IUPAC Name

4-[(4-amino-3,5-dimethylcyclohexyl)methyl]-2,6-dimethylcyclohexan-1-amine

Traditional Name

4-[(4-amino-3,5-dimethylcyclohexyl)methyl]-2,6-dimethylcyclohexan-1-amine

SMILES

CC1CC(CC2CC(C)C(N)C(C)C2)CC(C)C1N

InChI Identifier

InChI=1S/C17H34N2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h10-17H,5-9,18-19H2,1-4H3

InChI Key

JHCBFGGESJQAIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Cyclohexylamines

Direct Parent

Cyclohexylamines

Alternative Parents

Substituents

Cyclohexylamine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.0089 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.47	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	10.86	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	82.45 m³·mol⁻¹	ChemAxon
Polarizability	34.79 Å³	ChemAxon
Number of Rings	2	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	splash10-014i-0090000000-37c3bf3f3da0ed5f2e11	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-1890000000-941594e928134c249c1e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05g3-5930000000-33c474479dce9b627242	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-fe449d7280aa98758faf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-63a4e3f82850823613a0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05ot-5790000000-7827f1185f8f8520a0ea	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
1269.0	Log mg/kg	[710:2300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
497	Floors	Building & Construction	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
678	Nitrogenous Fertilisers	Agriculture & land management	Not Available
684	Cements	Building & Construction	Not Available
693	Silica Glass	Building & Construction	Not Available
739	Inks	Paper, pulp & fiber products	Not Available
740	Paper	Paper, pulp & fiber products	Not Available
744	Water, Wastewater, & Sewage Treatment	Wastewater, sanitation & biosolids	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	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	7750.28
Click to view 3D structure	Alpha-galactosidase	Q5DUH8	Coffea arabica	Predicted (SEA)	24.289
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	7071.98
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	7459.82
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	7283.5
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	7210.63
Click to view 3D structure	Spermidine synthase	Q6QA75	Sus scrofa	Predicted (SEA)	0.233548
Click to view 3D structure	Spermidine synthase	Q4CXJ6	Trypanosoma cruzi (strain CL Brener)	Predicted (SEA)	0.233548
Click to view 3D structure	Spermidine synthase	Q9NFS5	Plasmodium falciparum	Predicted (SEA)	0.233548
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	6943.45
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	7237.88
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7738.29
Click to view 3D structure	Lysine-specific histone demethylase 1A	O60341	Humans	Predicted (SEA)	6970.77
Click to view 3D structure	Nitric oxide synthase, inducible	P29477	Mus musculus	Predicted (SEA)	4864.18
Click to view 3D structure	Gap junction beta-2 protein	P29033	Humans	Predicted (SEA)	47.5659
Click to view 3D structure	Nitric oxide synthase 3	P29474	Humans	Predicted (SEA)	4766.24
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	7726.92
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	7698.59
Click to view 3D structure	Synaptic vesicle glycoprotein 2A	Q02563	Rattus norvegicus	Predicted (SEA)	525.093
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	6125.64
Click to view 3D structure	Gap junction alpha-1 protein	P17302	Humans	Predicted (SEA)	149.237
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7759.31
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	7759.39
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	7683.8
Click to view 3D structure	CD81 antigen	P60033	Humans	Predicted (SEA)	65.0041