2-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]amino}ethan-1-ol

• ChemBase ID: 311710
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)NCCO
• Canonical SMILES: OCCNc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C12H17N3O/c1-9(2)15-11-6-4-3-5-10(11)14-12(15)13-7-8-16/h3-6,9,16H,7-8H2,1-2H3,(H,13,14)
• InChIKey: ALQHGOBGSFGCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 431071-96-4
• MDL Number: MFCD02630559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6615967
• LogD (pH = 7.4): 1.6366926
• Log P: 1.7234892
• Molar Refractivity: 64.992 cm^3
• Polarizability: 25.53264 Å^3
• Polar Surface Area: 50.08 Å^2