(1-methyl-1H-imidazol-2-yl)(4-methylphenyl)methanamine dihydrochloride

• ChemBase ID: 50931
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: c1(n(ccn1)C)C(c1ccc(cc1)C)N.Cl.Cl
• Canonical SMILES: Cc1ccc(cc1)C(c1nccn1C)N.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-9-3-5-10(6-4-9)11(13)12-14-7-8-15(12)2;;/h3-8,11H,13H2,1-2H3;2*1H
• InChIKey: QMQDNVHYOSPAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)(4-methylphenyl)methanamine dihydrochloride
• IUPAC Traditional name: (1-methylimidazol-2-yl)(4-methylphenyl)methanamine dihydrochloride
• Synonyms: C-(1-Methyl-1H-imidazol-2-yl)-C-p-tolyl-methylamine dihydrochloride

Database IDs

• CAS Number: 1216236-39-3
• MDL Number: MFCD11895878
• PubChem SID: 162055694
• PubChem CID: 45158335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41714057
• LogD (pH = 7.4): 1.2199993
• Log P: 1.7272376
• Molar Refractivity: 61.109 cm^3
• Polarizability: 23.639597 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