2-[4-(dimethylamino)phenyl]-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 12470
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: c12c([nH]c(n1)c1ccc(cc1)N(C)C)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H16N4/c1-19(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)18-15/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: MYBHZNWJSKGXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-1H-1,3-benzodiazol-5-amine
• Synonyms: 2-(4-Dimethylamino-phenyl)-1H-benzoimidazol-5-yl-amine

Database IDs

• CAS Number: 40655-14-9
• MDL Number: MFCD00432727
• PubChem SID: 160975777
• PubChem CID: 763219

CALCULATED PROPERTIES

• Acid pKa: 12.587161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4752786
• LogD (pH = 7.4): 2.473221
• Log P: 2.5633922
• Molar Refractivity: 89.1991 cm^3
• Polarizability: 30.943573 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false