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

• ChemBase ID: 312037
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N1(CCCCOc2cc(C=O)ccc2)CCOCC1
• Canonical SMILES: O=Cc1cccc(c1)OCCCCN1CCOCC1
• InChI: InChI=1S/C15H21NO3/c17-13-14-4-3-5-15(12-14)19-9-2-1-6-16-7-10-18-11-8-16/h3-5,12-13H,1-2,6-11H2
• InChIKey: JPBYHDPTVUREPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 700856-08-2
• MDL Number: MFCD05987353

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5419325
• LogD (pH = 7.4): 1.7982827
• Log P: 1.9055433
• Molar Refractivity: 75.7088 cm^3
• Polarizability: 29.11948 Å^3
• Polar Surface Area: 38.77 Å^2