3-[amino(2H2)methyl]-3,5,5-trimethyl(1-2H)cyclohexan-1-amine

• ChemBase ID: 171842
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: C1(CC(CC(C1)(CN)C)N)(C)C
• Canonical SMILES: NCC1(C)CC(N)CC(C1)(C)C
• InChI: InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3
• InChIKey: RNLHGQLZWXBQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[amino(^2H₂)methyl]-3,5,5-trimethyl(1-^2H)cyclohexan-1-amine
• IUPAC Traditional name: 3-[amino(^2H₂)methyl]-3,5,5-trimethyl(1-^2H)cyclohexan-1-amine
• Synonyms: 5-Amino-1,3,3-trimethylcyclohexanemethanamine-d5 Dihydrochloride; 5-Amino-1,3,3-trimethyl- cyclohexanemethylamine-d5 Dihydrochloride; 5-Amino-1,3,3-trimethylcyclohexanemethylamine-d5 Dihydrochloride; Araldite HY 5161-d5 Dihydrochloride; Chemammina CA 17-d5 Dihydrochloride; D 230-d5; Epikure Dihydrochloride 943-d5; Epilox H 10-31-d5; Epilox IPD-d5; HY 5161-d5; IPD-d5; LH 281-d5; Luxam IPD-d5; Polypox IPD-d5; RIM 137-d5; Rutadur SG-d5 Dihydrochloride; Rutapox H 550L-d5 Dihydrochloride; Vestamin IPD-d5 Dihydrochloride; Vestamine IPDA-d5 Dihydrochloride; Isophorone Diamine-d5 (Major) Dihydrochloride Salt (cis/trans Mixture)

Database IDs

• PubChem SID: 164227752
• PubChem CID: 71749581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.082209
• LogD (pH = 7.4): -4.158641
• Log P: 0.96029115
• Molar Refractivity: 52.4126 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Beige Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - I821937

Labelled Isophorone Diamine (I821935). One of the three epoxy networks based on diglycidyl ether of bisphenol-A epoxy prepolymer cured with aliphatic amines, namely triethylenetetramine (TETA), 1-(2-aminoethyl) piperazine (AEP) and isophoronediamine (IPD)

REFERENCES

• Irvine, C., et al.: Occup. Med., 44, 17 (1994)
• Angelini, G., et al.: Contact Dermatitis, 35, 11 (1994)
• Kanerva, L., et al.: Int. J. Dermatol. 35, 852 (1994)