2-(1H-imidazol-2-yl)-1-(3-methylphenyl)ethan-1-amine

• ChemBase ID: 281522
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(ncc[nH]1)CC(c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)C(Cc1ncc[nH]1)N
• InChI: InChI=1S/C12H15N3/c1-9-3-2-4-10(7-9)11(13)8-12-14-5-6-15-12/h2-7,11H,8,13H2,1H3,(H,14,15)
• InChIKey: VBDYWRCQTQAQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-1-(3-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-1-(3-methylphenyl)ethanamine
• Synonyms: 2-(1H-imidazol-2-yl)-1-(3-methylphenyl)ethanamine

Database IDs

• MDL Number: MFCD11211995
• PubChem SID: 180667053
• PubChem CID: 43162902

CALCULATED PROPERTIES

• Acid pKa: 13.5734215
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.239019
• LogD (pH = 7.4): -0.6400521
• Log P: 1.588385
• Molar Refractivity: 60.8366 cm^3
• Polarizability: 23.646317 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%