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

• ChemBase ID: 265722
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: [nH]1c(cnc1CCN)c1ccccc1
• Canonical SMILES: NCCc1ncc([nH]1)c1ccccc1
• InChI: InChI=1S/C11H13N3/c12-7-6-11-13-8-10(14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2,(H,13,14)
• InChIKey: HSNDOBKMAPOQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-1H-imidazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-phenyl-3H-imidazol-2-yl)ethanamine
• Synonyms: 2-(5-phenyl-1H-imidazol-2-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD12105845
• PubChem SID: 164321632
• PubChem CID: 13170816

CALCULATED PROPERTIES

• Acid pKa: 12.490681
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8271008
• LogD (pH = 7.4): -1.3835723
• Log P: 0.8579499
• Molar Refractivity: 56.5263 cm^3
• Polarizability: 23.287054 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%