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

• ChemBase ID: 57301
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(CCOc2cc(C=O)ccc2)CCCCC1
• Canonical SMILES: O=Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C14H19NO2/c16-12-13-5-4-6-14(11-13)17-10-9-15-7-2-1-3-8-15/h4-6,11-12H,1-3,7-10H2
• InChIKey: VPQCEPCESQKNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-[2-(piperidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-[2-(1-piperidinyl)ethoxy]benzaldehyde oxalate; 3-(2-Piperidin-1-ylethoxy)benzaldehyde

Database IDs

• CAS Number: 81068-27-1
• MDL Number: MFCD05987058; MFCD07643283
• PubChem SID: 162062064
• PubChem CID: 976354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08563724
• LogD (pH = 7.4): 1.6802262
• Log P: 2.3970876
• Molar Refractivity: 69.2663 cm^3
• Polarizability: 26.587717 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