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

• ChemBase ID: 117075
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c([nH]cc1c1ccccc1)C(N)C
• Canonical SMILES: CC(c1[nH]cc(n1)c1ccccc1)N
• InChI: InChI=1S/C11H13N3/c1-8(12)11-13-7-10(14-11)9-5-3-2-4-6-9/h2-8H,12H2,1H3,(H,13,14)
• InChIKey: XQFMQMXJXWTGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyl-1H-imidazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(4-phenyl-1H-imidazol-2-yl)ethanamine
• Synonyms: [1-(4-phenyl-1H-imidazol-2-yl)ethyl]amine dihydrochloride; 1-(4-phenyl-1H-imidazol-2-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD12096332
• PubChem SID: 162107156
• PubChem CID: 10197988

CALCULATED PROPERTIES

• Acid pKa: 12.886511
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9875783
• LogD (pH = 7.4): 0.6492179
• Log P: 1.6555506
• Molar Refractivity: 56.0713 cm^3
• Polarizability: 23.378622 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Partition Coefficient: 1.314
• Hydrophobicity(logP): 1.33

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl