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

• ChemBase ID: 312136
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(CC(CCC1)C)CCCOc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1OCCCN1CCCC(C1)C
• InChI: InChI=1S/C16H23NO2/c1-14-6-4-9-17(12-14)10-5-11-19-16-8-3-2-7-15(16)13-18/h2-3,7-8,13-14H,4-6,9-12H2,1H3
• InChIKey: NFZNCLYYQZNOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07362172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24871215
• LogD (pH = 7.4): 1.4354653
• Log P: 2.82202
• Molar Refractivity: 78.6033 cm^3
• Polarizability: 30.277466 Å^3
• Polar Surface Area: 29.54 Å^2