4-(4-methyl-1H-1,3-benzodiazol-2-yl)aniline

• ChemBase ID: 11477
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: n1c([nH]c2c1c(ccc2)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C14H13N3/c1-9-3-2-4-12-13(9)17-14(16-12)10-5-7-11(15)8-6-10/h2-8H,15H2,1H3,(H,16,17)
• InChIKey: UUWFEGGBFPDNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 4-(4-methyl-1H-1,3-benzodiazol-2-yl)aniline
• Synonyms: 4-(4-Methyl-1H-benzoimidazol-2-yl)-phenylamine

Database IDs

• CAS Number: 123405-51-6
• MDL Number: MFCD00628951
• PubChem SID: 160974784
• PubChem CID: 762548

CALCULATED PROPERTIES

• Acid pKa: 12.125506
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6346304
• LogD (pH = 7.4): 2.962315
• Log P: 2.9687698
• Molar Refractivity: 79.8117 cm^3
• Polarizability: 27.921288 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