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

• ChemBase ID: 17300
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: c1(c(cccc1)C=O)OCCN1CCCCC1
• Canonical SMILES: O=Cc1ccccc1OCCN1CCCCC1
• InChI: InChI=1S/C14H19NO2/c16-12-13-6-2-3-7-14(13)17-11-10-15-8-4-1-5-9-15/h2-3,6-7,12H,1,4-5,8-11H2
• InChIKey: ONVULGQWFBZMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 2-[2-(piperidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 2-[2-(1-piperidinyl)ethoxy]benzaldehyde oxalate; 2-(2-Piperidin-1-yl-ethoxy)-benzaldehyde

Database IDs

• CAS Number: 14573-94-5
• MDL Number: MFCD07440333; MFCD05987152
• PubChem SID: 160980607
• PubChem CID: 976526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.003702331
• LogD (pH = 7.4): 1.7576395
• Log P: 2.3970876
• Molar Refractivity: 69.2663 cm^3
• Polarizability: 26.589659 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false