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

• ChemBase ID: 312152
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(CC(CCC1)C)CCCOc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCCN1CCCC(C1)C
• InChI: InChI=1S/C16H23NO2/c1-14-5-3-8-17(12-14)9-4-10-19-16-7-2-6-15(11-16)13-18/h2,6-7,11,13-14H,3-5,8-10,12H2,1H3
• InChIKey: KUVCDVPQSDZEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08068204

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26265085
• LogD (pH = 7.4): 1.4141393
• Log P: 2.82202
• Molar Refractivity: 78.6033 cm^3
• Polarizability: 30.275517 Å^3
• Polar Surface Area: 29.54 Å^2