methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 306807
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c([nH]c2c1cccc2C)CNC
• Canonical SMILES: CNCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C10H13N3/c1-7-4-3-5-8-10(7)13-9(12-8)6-11-2/h3-5,11H,6H2,1-2H3,(H,12,13)
• InChIKey: VEPJFOVPRVBOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: N-methyl-1-(7-methyl-1H-benzimidazol-2-yl)methanamine

Database IDs

• CAS Number: 193534-35-9
• MDL Number: MFCD16085659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2331581
• LogD (pH = 7.4): 0.48197937
• Log P: 1.4044406
• Molar Refractivity: 52.5847 cm^3
• Polarizability: 21.672506 Å^3
• Polar Surface Area: 40.71 Å^2