(3,4-dichlorophenyl)(1-methyl-1H-imidazol-2-yl)methanamine

• ChemBase ID: 50930
• Molecular Formular: C11H11Cl2N3
• Molecular Mass: 256.13114
• Monoisotopic Mass: 255.03300273
• SMILES: c1(n(ccn1)C)C(c1cc(c(cc1)Cl)Cl)N
• Canonical SMILES: Clc1ccc(cc1Cl)C(c1nccn1C)N
• InChI: InChI=1S/C11H11Cl2N3/c1-16-5-4-15-11(16)10(14)7-2-3-8(12)9(13)6-7/h2-6,10H,14H2,1H3
• InChIKey: UMAMSTMESQUSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dichlorophenyl)(1-methyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (3,4-dichlorophenyl)(1-methylimidazol-2-yl)methanamine
• Synonyms: C-(3,4-Dichloro-phenyl)-C-(1-methyl-1H-imidazol-2-yl)-methylamine

Database IDs

• MDL Number: MFCD09902920
• PubChem SID: 162055693
• PubChem CID: 24272923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4325151
• LogD (pH = 7.4): 2.0269716
• Log P: 2.4219055
• Molar Refractivity: 65.6774 cm^3
• Polarizability: 25.638443 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false