1-(4-phenyl-1H-imidazol-2-yl)propan-1-amine

• ChemBase ID: 262933
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1c([nH]cc1c1ccccc1)C(N)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)c1ccccc1)N
• InChI: InChI=1S/C12H15N3/c1-2-10(13)12-14-8-11(15-12)9-6-4-3-5-7-9/h3-8,10H,2,13H2,1H3,(H,14,15)
• InChIKey: VNMNNUSKIAXVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyl-1H-imidazol-2-yl)propan-1-amine
• IUPAC Traditional name: 1-(4-phenyl-1H-imidazol-2-yl)propan-1-amine
• Synonyms: 1-(4-phenyl-1H-imidazol-2-yl)propan-1-amine

Database IDs

• MDL Number: MFCD12105107
• PubChem SID: 164318843
• PubChem CID: 43649966

CALCULATED PROPERTIES

• Acid pKa: 12.880235
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.50004905
• LogD (pH = 7.4): 1.1177272
• Log P: 2.178073
• Molar Refractivity: 60.5953 cm^3
• Polarizability: 25.225578 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.859

Product Information

• Purity: 95%