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

• ChemBase ID: 259664
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(n(c2c(n1)cccc2)C1CCCCC1)N
• Canonical SMILES: Nc1nc2c(n1C1CCCCC1)cccc2
• InChI: InChI=1S/C13H17N3/c14-13-15-11-8-4-5-9-12(11)16(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H2,14,15)
• InChIKey: HPCOFOBVDIFJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-cyclohexyl-1,3-benzodiazol-2-amine
• Synonyms: 1-cyclohexyl-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD09025531
• PubChem SID: 164315574
• PubChem CID: 21226759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7490753
• LogD (pH = 7.4): 2.5621924
• Log P: 3.1377747
• Molar Refractivity: 65.0531 cm^3
• Polarizability: 26.05645 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 3.327

Product Information

• Purity: 95%