(4-methylcyclohexyl)methanamine

• ChemBase ID: 117951
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: NCC1CCC(CC1)C
• Canonical SMILES: NCC1CCC(CC1)C
• InChI: InChI=1S/C8H17N/c1-7-2-4-8(6-9)5-3-7/h7-8H,2-6,9H2,1H3
• InChIKey: ZMKGMRDHYTYLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylcyclohexyl)methanamine
• IUPAC Traditional name: (4-methylcyclohexyl)methanamine
• Synonyms: [(4-methylcyclohexyl)methyl]amine; (4-methylcyclohexyl)methanamine

Database IDs

• MDL Number: MFCD11641537
• PubChem SID: 162091114
• PubChem CID: 19703199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2484459
• LogD (pH = 7.4): -0.8375314
• Log P: 1.7758435
• Molar Refractivity: 40.2124 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.877
• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%; 95+%