4-ethoxy-3-(piperidin-1-ylmethyl)benzaldehyde hydrochloride

• ChemBase ID: 24187
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: c1(c(ccc(c1)C=O)OCC)CN1CCCCC1.Cl
• Canonical SMILES: CCOc1ccc(cc1CN1CCCCC1)C=O.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-2-18-15-7-6-13(12-17)10-14(15)11-16-8-4-3-5-9-16;/h6-7,10,12H,2-5,8-9,11H2,1H3;1H
• InChIKey: XDNAQKZWPAEFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-(piperidin-1-ylmethyl)benzaldehyde hydrochloride
• IUPAC Traditional name: 4-ethoxy-3-(piperidin-1-ylmethyl)benzaldehyde hydrochloride
• Synonyms: 4-Ethoxy-3-piperidin-1-ylmethyl-benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD09997683
• PubChem SID: 160987494
• PubChem CID: 9549615

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8047569
• LogD (pH = 7.4): 2.38742
• Log P: 2.6766477
• Molar Refractivity: 74.5385 cm^3
• Polarizability: 28.426159 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