1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 234214
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(cncc1)c1ccc(cc1)C(N)C
• Canonical SMILES: CC(c1ccc(cc1)n1cncc1)N
• InChI: InChI=1S/C11H13N3/c1-9(12)10-2-4-11(5-3-10)14-7-6-13-8-14/h2-9H,12H2,1H3
• InChIKey: OYVAMJZOLMOBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970993
• PubChem SID: 164290124
• PubChem CID: 3749268

CALCULATED PROPERTIES

• Polarizability: 22.661625 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.232837
• LogD (pH = 7.4): -1.6222354
• Log P: 0.7912
• Molar Refractivity: 66.8986 cm^3

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.141

Product Information

• Purity: 95%