1-[4-(4-methoxyphenyl)-1H-imidazol-2-yl]ethan-1-amine

• ChemBase ID: 117077
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c([nH]cc1c1ccc(cc1)OC)C(N)C
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(n1)C(N)C
• InChI: InChI=1S/C12H15N3O/c1-8(13)12-14-7-11(15-12)9-3-5-10(16-2)6-4-9/h3-8H,13H2,1-2H3,(H,14,15)
• InChIKey: GGLVKEPXVANSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107171
• PubChem CID: 43649834

CALCULATED PROPERTIES

• Acid pKa: 12.986243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1454432
• LogD (pH = 7.4): 0.49129328
• Log P: 1.4978794
• Molar Refractivity: 62.5345 cm^3
• Polarizability: 25.845793 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.27

Product Information

• Purity: 95+%
• Salt Data: 2 HCl