4-[(2-ethoxyethyl)(ethyl)amino]benzaldehyde

• ChemBase ID: 797639
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(ccc(cc1)N(CC)CCOCC)C=O
• Canonical SMILES: CCOCCN(c1ccc(cc1)C=O)CC
• InChI: InChI=1S/C13H19NO2/c1-3-14(9-10-16-4-2)13-7-5-12(11-15)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3
• InChIKey: VPQDJWZOKQGORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethoxyethyl)(ethyl)amino]benzaldehyde
• IUPAC Traditional name: 4-[(2-ethoxyethyl)(ethyl)amino]benzaldehyde
• Synonyms: 4-((2-Ethoxyethyl)(ethyl)aMino)benzaldehyde

Database IDs

• CAS Number: 21635-78-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4601834
• LogD (pH = 7.4): 2.4604292
• Log P: 2.4604325
• Molar Refractivity: 67.6113 cm^3
• Polarizability: 25.100552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%