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

• ChemBase ID: 25175
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: n1c([nH]c2c1c(c(cc2)C)C)C1CCC(CC1)CN
• Canonical SMILES: NCC1CCC(CC1)c1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C16H23N3/c1-10-3-8-14-15(11(10)2)19-16(18-14)13-6-4-12(9-17)5-7-13/h3,8,12-13H,4-7,9,17H2,1-2H3,(H,18,19)
• InChIKey: RUNYFSNGZSEYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971896
• PubChem SID: 160988482
• PubChem CID: 28307439

CALCULATED PROPERTIES

• Acid pKa: 13.150834
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7343556
• LogD (pH = 7.4): 0.64659864
• Log P: 3.3443263
• Molar Refractivity: 78.7516 cm^3
• Polarizability: 31.845213 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