2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase ID: 311131
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(=N)n(c2c(n1CCO)cccc2)CC
• Canonical SMILES: OCCn1c(=N)n(c2c1cccc2)CC
• InChI: InChI=1S/C11H15N3O/c1-2-13-9-5-3-4-6-10(9)14(7-8-15)11(13)12/h3-6,12,15H,2,7-8H2,1H3
• InChIKey: HQRNRRUSUOZUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-ethyl-2-imino-1,3-benzodiazol-1-yl)ethanol
• Synonyms: 2-(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)ethanol

Database IDs

• CAS Number: 2208-84-6
• MDL Number: MFCD01541820

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5372543
• LogD (pH = 7.4): -1.0879812
• Log P: 0.8679756
• Molar Refractivity: 71.9773 cm^3
• Polarizability: 22.42032 Å^3
• Polar Surface Area: 50.56 Å^2