4-[benzyl(ethyl)amino]benzaldehyde

• ChemBase ID: 228970
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: N(c1ccc(C=O)cc1)(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1ccc(cc1)C=O)Cc1ccccc1
• InChI: InChI=1S/C16H17NO/c1-2-17(12-14-6-4-3-5-7-14)16-10-8-15(13-18)9-11-16/h3-11,13H,2,12H2,1H3
• InChIKey: YVBIDCBDRUUGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[benzyl(ethyl)amino]benzaldehyde
• IUPAC Traditional name: 4-[benzyl(ethyl)amino]benzaldehyde
• Synonyms: 4-(Benzyl-ethyl-amino)-benzaldehyde; 4-(Benzyl(ethyl)aMino)benzaldehyde

Database IDs

• CAS Number: 67676-47-5
• MDL Number: MFCD03147226
• PubChem SID: 164284880
• PubChem CID: 282269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8740892
• LogD (pH = 7.4): 3.8750608
• Log P: 3.8750732
• Molar Refractivity: 76.4318 cm^3
• Polarizability: 28.51323 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 4.311

Product Information

• Purity: 95%; 98%