2-cyclohexyl-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 124947
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1c([nH]c2c1ccc(c2)N)C1CCCCC1
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)C1CCCCC1
• InChI: InChI=1S/C13H17N3/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h6-9H,1-5,14H2,(H,15,16)
• InChIKey: BGKLDGPQFIVCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-cyclohexyl-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-cyclohexyl-1H-benzo[d]imidazol-6-amine

Database IDs

• PubChem SID: 162219300
• PubChem CID: 594942

CALCULATED PROPERTIES

• Acid pKa: 13.070354
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5917968
• LogD (pH = 7.4): 2.5758986
• Log P: 2.667145
• Molar Refractivity: 65.3118 cm^3
• Polarizability: 26.05806 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true