[4-(5-methyl-1H-1,3-benzodiazol-2-yl)cyclohexyl]methanamine

• ChemBase ID: 25170
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: n1c([nH]c2c1cc(cc2)C)C1CCC(CC1)CN
• Canonical SMILES: NCC1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C15H21N3/c1-10-2-7-13-14(8-10)18-15(17-13)12-5-3-11(9-16)4-6-12/h2,7-8,11-12H,3-6,9,16H2,1H3,(H,17,18)
• InChIKey: HVMIDSJYEROFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-methyl-1H-1,3-benzodiazol-2-yl)cyclohexyl]methanamine
• IUPAC Traditional name: [4-(5-methyl-1H-1,3-benzodiazol-2-yl)cyclohexyl]methanamine
• Synonyms: [4-(5-Methyl-1H-benzimidazol-2-yl)cyclohexyl]-methylamine

Database IDs

• MDL Number: MFCD09971891
• PubChem SID: 160988477
• PubChem CID: 28307429

CALCULATED PROPERTIES

• Acid pKa: 12.673248
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0679553
• LogD (pH = 7.4): 0.17278907
• Log P: 2.8309047
• Molar Refractivity: 73.7104 cm^3
• Polarizability: 30.079786 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