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

• ChemBase ID: 309325
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c(n(c2c1cc(cc2)CN)C)C
• Canonical SMILES: NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C10H13N3/c1-7-12-9-5-8(6-11)3-4-10(9)13(7)2/h3-5H,6,11H2,1-2H3
• InChIKey: WGRMSEJGFWVFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1038387-96-0
• MDL Number: MFCD18381913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.773628
• LogD (pH = 7.4): -1.1468114
• Log P: 0.7320132
• Molar Refractivity: 52.7793 cm^3
• Polarizability: 21.58327 Å^3
• Polar Surface Area: 43.84 Å^2