3-[(2-ethyl-1H-imidazol-1-yl)methyl]-4-methoxybenzaldehyde

• ChemBase ID: 16774
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1(c(ncc1)CC)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1Cn1ccnc1CC)C=O
• InChI: InChI=1S/C14H16N2O2/c1-3-14-15-6-7-16(14)9-12-8-11(10-17)4-5-13(12)18-2/h4-8,10H,3,9H2,1-2H3
• InChIKey: AODKAVPABUIILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethyl-1H-imidazol-1-yl)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-(2-Ethyl-imidazol-1-ylmethyl)-4-methoxy-benzaldehyde

Database IDs

• MDL Number: MFCD06801635
• PubChem SID: 160980081
• PubChem CID: 3154172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1932024
• LogD (pH = 7.4): 1.9958972
• Log P: 2.1813567
• Molar Refractivity: 70.6369 cm^3
• Polarizability: 26.512274 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false