5-(3,4-dimethylphenyl)-1-methyl-1H-imidazol-2-amine

• ChemBase ID: 30725
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(cnc1N)c1cc(c(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1cnc(n1C)N
• InChI: InChI=1S/C12H15N3/c1-8-4-5-10(6-9(8)2)11-7-14-12(13)15(11)3/h4-7H,1-3H3,(H2,13,14)
• InChIKey: UKZVQTXBNUIHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenyl)-1-methyl-1H-imidazol-2-amine
• IUPAC Traditional name: 5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine
• Synonyms: 5-(3,4-Dimethyl-phenyl)-1-methyl-1H-imidazol-2-ylamine

Database IDs

• MDL Number: MFCD06011071
• PubChem SID: 160994032
• PubChem CID: 653440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.456764
• LogD (pH = 7.4): 1.6408608
• Log P: 2.5278451
• Molar Refractivity: 63.1793 cm^3
• Polarizability: 24.553608 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false