2-[3-(piperidin-1-yl)propoxy]benzaldehyde

• ChemBase ID: 312024
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(CCCOc2c(C=O)cccc2)CCCCC1
• Canonical SMILES: O=Cc1ccccc1OCCCN1CCCCC1
• InChI: InChI=1S/C15H21NO2/c17-13-14-7-2-3-8-15(14)18-12-6-11-16-9-4-1-5-10-16/h2-3,7-8,13H,1,4-6,9-12H2
• InChIKey: APNWHXAYLQEXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(piperidin-1-yl)propoxy]benzaldehyde
• IUPAC Traditional name: 2-[3-(piperidin-1-yl)propoxy]benzaldehyde
• Synonyms: 2-[3-(1-piperidinyl)propoxy]benzaldehyde

Database IDs

• CAS Number: 68997-50-2
• MDL Number: MFCD07440335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4018833
• LogD (pH = 7.4): 1.3526317
• Log P: 2.4570472
• Molar Refractivity: 74.1317 cm^3
• Polarizability: 28.433401 Å^3
• Polar Surface Area: 29.54 Å^2