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

• ChemBase ID: 16679
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(c2c(nc1)cc(cc2)N)C1CCCCC1
• Canonical SMILES: Nc1ccc2c(c1)ncn2C1CCCCC1
• InChI: InChI=1S/C13H17N3/c14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h6-9,11H,1-5,14H2
• InChIKey: XVUBXOSDBYRFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02933874
• PubChem SID: 160979986
• PubChem CID: 583975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.584358
• LogD (pH = 7.4): 2.3031828
• Log P: 2.4535246
• Molar Refractivity: 65.5798 cm^3
• Polarizability: 26.056242 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