1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethan-1-amine

• ChemBase ID: 281208
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1c(c([nH]c1c1ccccc1)C)C(N)C
• Canonical SMILES: CC(c1nc([nH]c1C)c1ccccc1)N
• InChI: InChI=1S/C12H15N3/c1-8(13)11-9(2)14-12(15-11)10-6-4-3-5-7-10/h3-8H,13H2,1-2H3,(H,14,15)
• InChIKey: VFQNHMCRKRBPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethanamine
• Synonyms: 1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethanamine

Database IDs

• MDL Number: MFCD11099930
• PubChem SID: 180666739
• PubChem CID: 43810952

CALCULATED PROPERTIES

• Acid pKa: 12.48568
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0217493
• LogD (pH = 7.4): 0.43064442
• Log P: 1.855112
• Molar Refractivity: 71.7092 cm^3
• Polarizability: 24.420002 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%