1-(aminomethyl)-N,N,4-trimethylcyclohexan-1-amine

• ChemBase ID: 19284
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: C1(N(C)C)(CCC(CC1)C)CN
• Canonical SMILES: NCC1(CCC(CC1)C)N(C)C
• InChI: InChI=1S/C10H22N2/c1-9-4-6-10(8-11,7-5-9)12(2)3/h9H,4-8,11H2,1-3H3
• InChIKey: BJLJEBKJWXMKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-N,N,4-trimethylcyclohexan-1-amine
• IUPAC Traditional name: 1-(aminomethyl)-N,N,4-trimethylcyclohexan-1-amine
• Synonyms: (1-Aminomethyl-4-methyl-cyclohexyl)-dimethyl-amine

Database IDs

• CAS Number: 919013-75-5
• MDL Number: MFCD08667802
• PubChem SID: 160982591
• PubChem CID: 9161377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5051172
• LogD (pH = 7.4): -1.3159341
• Log P: 1.403244
• Molar Refractivity: 53.3903 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false