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

• ChemBase ID: 19363
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(CCCOc2c(C=O)cccc2)CCOCC1
• Canonical SMILES: O=Cc1ccccc1OCCCN1CCOCC1
• InChI: InChI=1S/C14H19NO3/c16-12-13-4-1-2-5-14(13)18-9-3-6-15-7-10-17-11-8-15/h1-2,4-5,12H,3,6-11H2
• InChIKey: BDGADLKNLKXJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(morpholin-4-yl)propoxy]benzaldehyde
• IUPAC Traditional name: 2-[3-(morpholin-4-yl)propoxy]benzaldehyde
• Synonyms: 2-[3-(4-morpholinyl)propoxy]benzaldehyde; 2-(3-Morpholin-4-yl-propoxy)-benzaldehyde

Database IDs

• CAS Number: 72108-02-2
• MDL Number: MFCD07440336
• PubChem SID: 160982670
• PubChem CID: 13795260

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55222505
• LogD (pH = 7.4): 1.3572434
• Log P: 1.3881807
• Molar Refractivity: 71.0642 cm^3
• Polarizability: 27.280825 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