1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]ethan-1-amine

• ChemBase ID: 258598
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: [nH]1c(ncc1c1cc(OC)ccc1)C(N)C
• Canonical SMILES: COc1cccc(c1)c1cnc([nH]1)C(N)C
• InChI: InChI=1S/C12H15N3O/c1-8(13)12-14-7-11(15-12)9-4-3-5-10(6-9)16-2/h3-8H,13H2,1-2H3,(H,14,15)
• InChIKey: NKVSKEXCSNQNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12096330
• PubChem SID: 164314508
• PubChem CID: 43612092

CALCULATED PROPERTIES

• Acid pKa: 11.42401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5992599
• LogD (pH = 7.4): 0.018253544
• Log P: 1.0320301
• Molar Refractivity: 62.784 cm^3
• Polarizability: 25.839792 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%