[(4-chlorophenyl)(1-methyl-1H-imidazol-2-yl)methyl](methyl)amine

• ChemBase ID: 252242
• Molecular Formular: C12H14ClN3
• Molecular Mass: 235.71266
• Monoisotopic Mass: 235.08762514
• SMILES: c1(n(ccn1)C)C(c1ccc(cc1)Cl)NC
• Canonical SMILES: CNC(c1nccn1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClN3/c1-14-11(12-15-7-8-16(12)2)9-3-5-10(13)6-4-9/h3-8,11,14H,1-2H3
• InChIKey: KZPXLWBEPOVTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)(1-methyl-1H-imidazol-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)(1-methylimidazol-2-yl)methyl](methyl)amine
• Synonyms: N-[(4-chlorophenyl)(1-methyl-1H-imidazol-2-yl)methyl]-N-methylamine

Database IDs

• MDL Number: MFCD08262838
• PubChem SID: 164308152
• PubChem CID: 16227132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5393066
• LogD (pH = 7.4): 2.0035439
• Log P: 2.2504413
• Molar Refractivity: 65.6472 cm^3
• Polarizability: 25.558569 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.416

Product Information

• Purity: 95%