(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methanamine

• ChemBase ID: 308620
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c2c([nH]c1CN)ccc(c2C)C
• Canonical SMILES: NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C10H13N3/c1-6-3-4-8-10(7(6)2)13-9(5-11)12-8/h3-4H,5,11H2,1-2H3,(H,12,13)
• InChIKey: GVVHWCQLKPLUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methanamine
• IUPAC Traditional name: (4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methanamine
• Synonyms: 1-(4,5-dimethyl-1H-benzimidazol-2-yl)methanamine

Database IDs

• CAS Number: 1119451-11-4
• MDL Number: MFCD11505306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0141678
• LogD (pH = 7.4): 0.6719976
• Log P: 1.4852817
• Molar Refractivity: 52.8513 cm^3
• Polarizability: 21.589329 Å^3
• Polar Surface Area: 54.7 Å^2