1-cyclohexyl-2-methyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 16846
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1(c2c(nc1C)cc(cc2)N)C1CCCCC1
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C1CCCCC1)C
• InChI: InChI=1S/C14H19N3/c1-10-16-13-9-11(15)7-8-14(13)17(10)12-5-3-2-4-6-12/h7-9,12H,2-6,15H2,1H3
• InChIKey: HFWLAZNWFBCWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-2-methyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1-cyclohexyl-2-methyl-1,3-benzodiazol-5-amine
• Synonyms: 1-Cyclohexyl-2-methyl-1H-benzoimidazol-5-ylamine

Database IDs

• MDL Number: MFCD04596292
• PubChem SID: 160980153
• PubChem CID: 1089059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2199255
• LogD (pH = 7.4): 2.1650174
• Log P: 2.5765893
• Molar Refractivity: 70.0205 cm^3
• Polarizability: 27.819933 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false