1-methyl-4-phenyl-1H-imidazol-2-amine

• ChemBase ID: 71768
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(n(cc(n1)c1ccccc1)C)N
• Canonical SMILES: Cn1cc(nc1N)c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-13-7-9(12-10(13)11)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,12)
• InChIKey: VOQDJTMWXHBYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenyl-1H-imidazol-2-amine
• IUPAC Traditional name: 1-methyl-4-phenylimidazol-2-amine
• Synonyms: 1-Methyl-4-phenyl-1H-imidazol-2-amine

Database IDs

• CAS Number: 6653-45-8
• PubChem SID: 162037161
• PubChem CID: 16490704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45634836
• LogD (pH = 7.4): 1.1902362
• Log P: 1.9668516
• Molar Refractivity: 52.8474 cm^3
• Polarizability: 21.036758 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT