3-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]propan-1-ol

• ChemBase ID: 311498
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CCCO
• Canonical SMILES: OCCCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C13H18N2O/c1-10(2)15-12-7-4-3-6-11(12)14-13(15)8-5-9-16/h3-4,6-7,10,16H,5,8-9H2,1-2H3
• InChIKey: ZABSZGJFACXKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]propan-1-ol
• IUPAC Traditional name: 3-(1-isopropyl-1,3-benzodiazol-2-yl)propan-1-ol
• Synonyms: 3-(1-isopropyl-1H-benzimidazol-2-yl)propan-1-ol

Database IDs

• CAS Number: 305347-71-1
• MDL Number: MFCD01544079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5300336
• LogD (pH = 7.4): 2.072465
• Log P: 2.0880537
• Molar Refractivity: 64.6299 cm^3
• Polarizability: 26.179815 Å^3
• Polar Surface Area: 38.05 Å^2