4-[3-(morpholin-4-yl)propoxy]benzaldehyde

• ChemBase ID: 19362
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(CCCOc2ccc(C=O)cc2)CCOCC1
• Canonical SMILES: O=Cc1ccc(cc1)OCCCN1CCOCC1
• InChI: InChI=1S/C14H19NO3/c16-12-13-2-4-14(5-3-13)18-9-1-6-15-7-10-17-11-8-15/h2-5,12H,1,6-11H2
• InChIKey: VQOGMXOCLIIIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(morpholin-4-yl)propoxy]benzaldehyde
• IUPAC Traditional name: 4-[3-(morpholin-4-yl)propoxy]benzaldehyde
• Synonyms: 4-[3-(4-morpholinyl)propoxy]benzaldehyde; 4-(3-Morpholin-4-yl-propoxy)-benzaldehyde

Database IDs

• CAS Number: 71760-44-6
• MDL Number: MFCD08688417
• PubChem SID: 160982669
• PubChem CID: 13177676

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5114803
• LogD (pH = 7.4): 1.3538111
• Log P: 1.3881807
• Molar Refractivity: 71.0642 cm^3
• Polarizability: 27.27831 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false