3-ethoxy-4-[2-(morpholin-4-yl)ethoxy]benzaldehyde

• ChemBase ID: 25016
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1(c(ccc(c1)C=O)OCCN1CCOCC1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCCN1CCOCC1
• InChI: InChI=1S/C15H21NO4/c1-2-19-15-11-13(12-17)3-4-14(15)20-10-7-16-5-8-18-9-6-16/h3-4,11-12H,2,5-10H2,1H3
• InChIKey: KSIGUWFSCPOXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[2-(morpholin-4-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-[2-(morpholin-4-yl)ethoxy]benzaldehyde
• Synonyms: 3-Ethoxy-4-(2-morpholin-4-ylethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD01922749
• PubChem SID: 160988323
• PubChem CID: 874622

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2372688
• LogD (pH = 7.4): 1.5221915
• Log P: 1.5273577
• Molar Refractivity: 77.4106 cm^3
• Polarizability: 29.807693 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false