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

• ChemBase ID: 120817
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: n1c([nH]c2c1cccc2)CC1(CN)CCCCC1
• Canonical SMILES: NCC1(CCCCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H21N3/c16-11-15(8-4-1-5-9-15)10-14-17-12-6-2-3-7-13(12)18-14/h2-3,6-7H,1,4-5,8-11,16H2,(H,17,18)
• InChIKey: HRTYUSIPMFOMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-1,3-benzodiazol-2-ylmethyl)cyclohexyl]methanamine
• IUPAC Traditional name: [1-(1H-1,3-benzodiazol-2-ylmethyl)cyclohexyl]methanamine
• Synonyms: (1-((1H-benzo[d]imidazol-2-yl)methyl)cyclohexyl)methanamine

Database IDs

• PubChem SID: 162215170
• PubChem CID: 56828876

CALCULATED PROPERTIES

• Acid pKa: 12.492807
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0543272
• LogD (pH = 7.4): 0.31286332
• Log P: 2.5970666
• Molar Refractivity: 73.0938 cm^3
• Polarizability: 30.163374 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true