4,5-dimethyl-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 308797
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: c12c(c(c(cc1[nH]cn2)N)C)C
• Canonical SMILES: Nc1cc2[nH]cnc2c(c1C)C
• InChI: InChI=1S/C9H11N3/c1-5-6(2)9-8(3-7(5)10)11-4-12-9/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: XVRZYYBUCHIWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 6,7-dimethyl-3H-1,3-benzodiazol-5-amine
• Synonyms: 4,5-dimethyl-1H-benzimidazol-6-amine

Database IDs

• CAS Number: 946932-54-3
• MDL Number: MFCD18807352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.559873
• LogD (pH = 7.4): 1.2390243
• Log P: 1.4574208
• Molar Refractivity: 49.7513 cm^3
• Polarizability: 19.332855 Å^3
• Polar Surface Area: 54.7 Å^2