[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methanamine

• ChemBase ID: 25135
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CC1)CN
• Canonical SMILES: NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H19N3/c15-9-10-5-7-11(8-6-10)14-16-12-3-1-2-4-13(12)17-14/h1-4,10-11H,5-9,15H2,(H,16,17)
• InChIKey: AZNKXRKKYXSHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methanamine
• IUPAC Traditional name: [4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methanamine
• Synonyms: 1-[4-(1H-benzimidazol-2-yl)cyclohexyl]methanamine; [4-(1H-Benzimidazol-2-yl)cyclohexyl]methylamine

Database IDs

• MDL Number: MFCD08691676
• PubChem SID: 160988442
• PubChem CID: 25218865

CALCULATED PROPERTIES

• Acid pKa: 12.406945
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2970067
• LogD (pH = 7.4): -0.31330246
• Log P: 2.3174834
• Molar Refractivity: 68.6692 cm^3
• Polarizability: 28.316181 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false