1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine

• ChemBase ID: 306684
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c([nH]c2c1cc(cc2)C)C(N)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(N)C
• InChI: InChI=1S/C10H13N3/c1-6-3-4-8-9(5-6)13-10(12-8)7(2)11/h3-5,7H,11H2,1-2H3,(H,12,13)
• InChIKey: ZMZOHCIPMNHJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 1-(5-methyl-1H-benzimidazol-2-yl)ethanamine

Database IDs

• CAS Number: 185949-59-1
• MDL Number: MFCD12166007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0987445
• LogD (pH = 7.4): 0.54066384
• Log P: 1.5406245
• Molar Refractivity: 52.304 cm^3
• Polarizability: 21.671074 Å^3
• Polar Surface Area: 54.7 Å^2