N-[(4-chlorophenyl)methyl]-1-methyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 14186
• Molecular Formular: C15H14ClN3
• Molecular Mass: 271.74476
• Monoisotopic Mass: 271.08762514
• SMILES: c12c(ccc(c1)NCc1ccc(cc1)Cl)n(cn2)C
• Canonical SMILES: Clc1ccc(cc1)CNc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C15H14ClN3/c1-19-10-18-14-8-13(6-7-15(14)19)17-9-11-2-4-12(16)5-3-11/h2-8,10,17H,9H2,1H3
• InChIKey: LAVCBAWFHPXCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-1-methyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-1-methyl-1,3-benzodiazol-5-amine
• Synonyms: (4-Chloro-benzyl)-(1-methyl-1H-benzoimidazol-5-yl)-amine

Database IDs

• MDL Number: MFCD02048325
• PubChem SID: 160977493
• PubChem CID: 745860

CALCULATED PROPERTIES

• Acid pKa: 19.455036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4166222
• LogD (pH = 7.4): 3.1363597
• Log P: 3.284476
• Molar Refractivity: 79.4764 cm^3
• Polarizability: 30.846045 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false