1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine

• ChemBase ID: 308319
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(nc2c(n1C)cccc2)C(N)C
• Canonical SMILES: CC(c1nc2c(n1C)cccc2)N
• InChI: InChI=1S/C10H13N3/c1-7(11)10-12-8-5-3-4-6-9(8)13(10)2/h3-7H,11H2,1-2H3
• InChIKey: RPQJEKDKGMFLHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1-methyl-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 1-(1-methyl-1H-benzimidazol-2-yl)ethanamine

Database IDs

• CAS Number: 177407-17-9
• MDL Number: MFCD09041839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.373322
• LogD (pH = 7.4): 0.27015457
• Log P: 1.2508792
• Molar Refractivity: 52.1595 cm^3
• Polarizability: 21.669691 Å^3
• Polar Surface Area: 43.84 Å^2