2-[4-(piperidin-1-yl)butoxy]benzaldehyde

• ChemBase ID: 312038
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(CCCCOc2c(C=O)cccc2)CCCCC1
• Canonical SMILES: O=Cc1ccccc1OCCCCN1CCCCC1
• InChI: InChI=1S/C16H23NO2/c18-14-15-8-2-3-9-16(15)19-13-7-6-12-17-10-4-1-5-11-17/h2-3,8-9,14H,1,4-7,10-13H2
• InChIKey: YNHSZXNGMTYFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82625-42-1
• MDL Number: MFCD05833026

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24349628
• LogD (pH = 7.4): 1.3334439
• Log P: 2.97441
• Molar Refractivity: 78.7763 cm^3
• Polarizability: 30.277468 Å^3
• Polar Surface Area: 29.54 Å^2