[1-(azepan-1-yl)-4-methylcyclohexyl]methanamine

• ChemBase ID: 19285
• Molecular Formular: C14H28N2
• Molecular Mass: 224.38552
• Monoisotopic Mass: 224.22524891
• SMILES: N1(C2(CCC(CC2)C)CN)CCCCCC1
• Canonical SMILES: NCC1(CCC(CC1)C)N1CCCCCC1
• InChI: InChI=1S/C14H28N2/c1-13-6-8-14(12-15,9-7-13)16-10-4-2-3-5-11-16/h13H,2-12,15H2,1H3
• InChIKey: ZUCZUKWXTNZAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(azepan-1-yl)-4-methylcyclohexyl]methanamine
• IUPAC Traditional name: [1-(azepan-1-yl)-4-methylcyclohexyl]methanamine
• Synonyms: C-(1-Azepan-1-yl-4-methyl-cyclohexyl)-methylamine

Database IDs

• MDL Number: MFCD08667810
• PubChem SID: 160982592
• PubChem CID: 9161404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4266633
• LogD (pH = 7.4): -0.572018
• Log P: 2.6981788
• Molar Refractivity: 70.1333 cm^3
• Polarizability: 28.150137 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