3-(1H-1,3-benzodiazol-2-yl)-2-methylaniline

• ChemBase ID: 14563
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1(c2c(c(ccc2)N)C)[nH]c2c(n1)cccc2
• Canonical SMILES: Nc1cccc(c1C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H13N3/c1-9-10(5-4-6-11(9)15)14-16-12-7-2-3-8-13(12)17-14/h2-8H,15H2,1H3,(H,16,17)
• InChIKey: IJUMYEWHEBWLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-2-methylaniline
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-2-methylaniline
• Synonyms: 3-(1H-Benzoimidazol-2-yl)-2-methyl-phenylamine

Database IDs

• CAS Number: 428856-24-0
• MDL Number: MFCD02628441
• PubChem SID: 160977870
• PubChem CID: 884230

CALCULATED PROPERTIES

• Acid pKa: 11.50141
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.811817
• LogD (pH = 7.4): 2.9663572
• Log P: 2.9687698
• Molar Refractivity: 79.8117 cm^3
• Polarizability: 27.927597 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