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

• ChemBase ID: 11696
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1(nc2c([nH]1)ccc(c2)C)c1cc(N)ccc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)c1cccc(c1)N
• InChI: InChI=1S/C14H13N3/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3,(H,16,17)
• InChIKey: QMAYVPKZQSUHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 3-(5-methyl-1H-1,3-benzodiazol-2-yl)aniline
• Synonyms: 3-(5-Methyl-1H-benzoimidazol-2-yl)-phenylamine; 3-(5-methyl-1H-benzo[d]imidazol-2-yl)aniline

Database IDs

• CAS Number: 305357-79-3
• MDL Number: MFCD01144387
• PubChem SID: 160975003
• PubChem CID: 784818

CALCULATED PROPERTIES

• Acid pKa: 11.757257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6494515
• LogD (pH = 7.4): 2.9627
• Log P: 2.9687698
• Molar Refractivity: 79.8117 cm^3
• Polarizability: 27.925476 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false