(1-ethyl-1H-1,3-benzodiazol-2-yl)methanamine

• ChemBase ID: 307553
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c(n(c2c1cccc2)CC)CN
• Canonical SMILES: NCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C10H13N3/c1-2-13-9-6-4-3-5-8(9)12-10(13)7-11/h3-6H,2,7,11H2,1H3
• InChIKey: JODSAKGGJDQULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-1,3-benzodiazol-2-yl)methanamine
• IUPAC Traditional name: (1-ethyl-1,3-benzodiazol-2-yl)methanamine
• Synonyms: 1-(1-ethyl-1H-benzimidazol-2-yl)methanamine

Database IDs

• CAS Number: 1177273-58-3
• MDL Number: MFCD06655844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4197339
• LogD (pH = 7.4): 0.2692012
• Log P: 1.0389229
• Molar Refractivity: 52.4142 cm^3
• Polarizability: 21.66976 Å^3
• Polar Surface Area: 43.84 Å^2