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

• ChemBase ID: 312028
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(CCCOc2cc(C=O)ccc2)CCCCC1
• Canonical SMILES: O=Cc1cccc(c1)OCCCN1CCCCC1
• InChI: InChI=1S/C15H21NO2/c17-13-14-6-4-7-15(12-14)18-11-5-10-16-8-2-1-3-9-16/h4,6-7,12-13H,1-3,5,8-11H2
• InChIKey: VRFBHRVCCZPEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82625-43-2
• MDL Number: MFCD08691789

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.41927397
• LogD (pH = 7.4): 1.3317721
• Log P: 2.4570472
• Molar Refractivity: 74.1317 cm^3
• Polarizability: 28.431456 Å^3
• Polar Surface Area: 29.54 Å^2