3-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 312642
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(CC(CC(C1)C)C)CCOc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCN1CC(C)CC(C1)C
• InChI: InChI=1S/C16H23NO2/c1-13-8-14(2)11-17(10-13)6-7-19-16-5-3-4-15(9-16)12-18/h3-5,9,12-14H,6-8,10-11H2,1-2H3
• InChIKey: XEHJICFNDYDDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-[2-(3,5-dimethyl-1-piperidinyl)ethoxy]benzaldehyde

Database IDs

• MDL Number: MFCD08753028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14262086
• LogD (pH = 7.4): 1.8637757
• Log P: 3.1270332
• Molar Refractivity: 78.2095 cm^3
• Polarizability: 30.275457 Å^3
• Polar Surface Area: 29.54 Å^2