N-(1H-1,3-benzodiazol-2-ylmethyl)cyclohexanamine

• ChemBase ID: 311372
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1c([nH]c2c1cccc2)CNC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H19N3/c1-2-6-11(7-3-1)15-10-14-16-12-8-4-5-9-13(12)17-14/h4-5,8-9,11,15H,1-3,6-7,10H2,(H,16,17)
• InChIKey: XXLIQOXUMQBRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)cyclohexanamine
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)cyclohexanamine
• Synonyms: (1H-benzimidazol-2-ylmethyl)cyclohexylamine

Database IDs

• CAS Number: 175530-76-4
• MDL Number: MFCD05863694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.21884741
• LogD (pH = 7.4): 1.3921539
• Log P: 2.6902897
• Molar Refractivity: 68.5577 cm^3
• Polarizability: 28.398514 Å^3
• Polar Surface Area: 40.71 Å^2