4-[2-(piperidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 123010
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(CCOc2ccc(C=O)cc2)CCCCC1
• Canonical SMILES: O=Cc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C14H19NO2/c16-12-13-4-6-14(7-5-13)17-11-10-15-8-2-1-3-9-15/h4-7,12H,1-3,8-11H2
• InChIKey: WCLJTEXCGGSJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-(piperidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 4-(2-(piperidin-1-yl)ethoxy)benzaldehyde

Database IDs

• CAS Number: 26815-04-3
• PubChem SID: 162217363
• PubChem CID: 11183892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08675195
• LogD (pH = 7.4): 1.679228
• Log P: 2.3970876
• Molar Refractivity: 69.2663 cm^3
• Polarizability: 26.587097 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%