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

• ChemBase ID: 18758
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: c1(c(C=O)cccc1OC)OCCN1CCC(CC1)C
• Canonical SMILES: COc1cccc(c1OCCN1CCC(CC1)C)C=O
• InChI: InChI=1S/C16H23NO3/c1-13-6-8-17(9-7-13)10-11-20-16-14(12-18)4-3-5-15(16)19-2/h3-5,12-13H,6-11H2,1-2H3
• InChIKey: UMZBMKKCMSEYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08146609
• PubChem SID: 160982065
• PubChem CID: 6504240

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28109625
• LogD (pH = 7.4): 2.0041106
• Log P: 2.5264354
• Molar Refractivity: 80.2781 cm^3
• Polarizability: 30.947958 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false