(4-chlorophenyl)(1-methyl-1H-imidazol-2-yl)methanamine

• ChemBase ID: 250454
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: c1(n(ccn1)C)C(c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)C(c1nccn1C)N
• InChI: InChI=1S/C11H12ClN3/c1-15-7-6-14-11(15)10(13)8-2-4-9(12)5-3-8/h2-7,10H,13H2,1H3
• InChIKey: OVCRVBWYZCVEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(1-methyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (4-chlorophenyl)(1-methylimidazol-2-yl)methanamine
• Synonyms: (4-chlorophenyl)(1-methyl-1H-imidazol-2-yl)methylamine

Database IDs

• MDL Number: MFCD07348558
• PubChem SID: 164306364
• PubChem CID: 16226769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25015497
• LogD (pH = 7.4): 1.3684782
• Log P: 1.8178608
• Molar Refractivity: 60.8726 cm^3
• Polarizability: 23.717577 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 1.0

Product Information

• Purity: 95%