N,2,3-trimethylcyclohexan-1-amine

• ChemBase ID: 35626
• Molecular Formular: C9H19N
• Molecular Mass: 141.25386
• Monoisotopic Mass: 141.15174961
• SMILES: C1(C(NC)CCCC1C)C
• Canonical SMILES: CNC1CCCC(C1C)C
• InChI: InChI=1S/C9H19N/c1-7-5-4-6-9(10-3)8(7)2/h7-10H,4-6H2,1-3H3
• InChIKey: ZNYHMFMQFFSNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,3-trimethylcyclohexan-1-amine
• IUPAC Traditional name: N,2,3-trimethylcyclohexan-1-amine
• Synonyms: (2,3-dimethylcyclohexyl)methylamine; N,2,3-Trimethylcyclohexanamine

Database IDs

• CAS Number: 42195-94-8
• MDL Number: MFCD11154125
• PubChem SID: 160998933
• PubChem CID: 23559805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.98026437
• LogD (pH = 7.4): -0.7743548
• Log P: 2.258384
• Molar Refractivity: 44.7278 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false