4-[2-(3-methylpiperidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 312134
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(CC(CCC1)C)CCOc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCN1CCCC(C1)C
• InChI: InChI=1S/C15H21NO2/c1-13-3-2-8-16(11-13)9-10-18-15-6-4-14(12-17)5-7-15/h4-7,12-13H,2-3,8-11H2,1H3
• InChIKey: ZGJHHXNWPXGFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methylpiperidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-(3-methylpiperidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 4-[2-(3-methyl-1-piperidinyl)ethoxy]benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD07362033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.012103899
• LogD (pH = 7.4): 1.7814898
• Log P: 2.7620604
• Molar Refractivity: 73.7379 cm^3
• Polarizability: 28.430777 Å^3
• Polar Surface Area: 29.54 Å^2