1-(2-methoxyethyl)-5-phenyl-1H-imidazol-2-amine

• ChemBase ID: 62492
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1(c(cnc1N)c1ccccc1)CCOC
• Canonical SMILES: COCCn1c(N)ncc1c1ccccc1
• InChI: InChI=1S/C12H15N3O/c1-16-8-7-15-11(9-14-12(15)13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,13,14)
• InChIKey: FDYBUMWSPGPHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-5-phenyl-1H-imidazol-2-amine
• IUPAC Traditional name: 1-(2-methoxyethyl)-5-phenylimidazol-2-amine
• Synonyms: 1-(2-Methoxy-ethyl)-5-phenyl-1H-imidazol-2-ylamine

Database IDs

• MDL Number: MFCD06011129
• PubChem SID: 162028231
• PubChem CID: 3160437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3834592
• LogD (pH = 7.4): 0.59037036
• Log P: 1.4540269
• Molar Refractivity: 64.1404 cm^3
• Polarizability: 25.36858 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false