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

• ChemBase ID: 18746
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1(c(C=O)cccc1OC)OCCN1CCCCC1
• Canonical SMILES: COc1cccc(c1OCCN1CCCCC1)C=O
• InChI: InChI=1S/C15H21NO3/c1-18-14-7-5-6-13(12-17)15(14)19-11-10-16-8-3-2-4-9-16/h5-7,12H,2-4,8-11H2,1H3
• InChIKey: VGHFJKQNISXLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08146599
• PubChem SID: 160982053
• PubChem CID: 6504229

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17297438
• LogD (pH = 7.4): 1.8399643
• Log P: 2.2394164
• Molar Refractivity: 75.7295 cm^3
• Polarizability: 29.10675 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