5-(1H-1,3-benzodiazol-2-yl)-2-methylaniline

• ChemBase ID: 12894
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1ccc2c(c1)nc([nH]2)c1cc(c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H13N3/c1-9-6-7-10(8-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3,(H,16,17)
• InChIKey: NWYALKGHFGHBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 292644-33-8
• MDL Number: MFCD00852063
• PubChem SID: 160976201
• PubChem CID: 721011

CALCULATED PROPERTIES

• Acid pKa: 11.530175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8042374
• LogD (pH = 7.4): 2.9662127
• Log P: 2.9687698
• Molar Refractivity: 79.8117 cm^3
• Polarizability: 27.926477 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