2-[4-(1H-imidazol-1-yl)butoxy]benzaldehyde

• ChemBase ID: 312437
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1cn(cc1)CCCCOc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1OCCCCn1cncc1
• InChI: InChI=1S/C14H16N2O2/c17-11-13-5-1-2-6-14(13)18-10-4-3-8-16-9-7-15-12-16/h1-2,5-7,9,11-12H,3-4,8,10H2
• InChIKey: VQYFXWXCZMIEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-1-yl)butoxy]benzaldehyde
• IUPAC Traditional name: 2-[4-(imidazol-1-yl)butoxy]benzaldehyde
• Synonyms: 2-[4-(1H-imidazol-1-yl)butoxy]benzaldehyde

Database IDs

• MDL Number: MFCD08691924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4794515
• LogD (pH = 7.4): 1.9436158
• Log P: 2.0123262
• Molar Refractivity: 70.5557 cm^3
• Polarizability: 26.593214 Å^3
• Polar Surface Area: 44.12 Å^2