N-benzyl-N-ethyl-4-[(1E)-(hydroxyimino)methyl]aniline

• ChemBase ID: 250927
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: N(c1ccc(/C=N/O)cc1)(Cc1ccccc1)CC
• Canonical SMILES: O/N=C/c1ccc(cc1)N(Cc1ccccc1)CC
• InChI: InChI=1S/C16H18N2O/c1-2-18(13-15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-17-19/h3-12,19H,2,13H2,1H3/b17-12+
• InChIKey: KEIIVQNUZAOBHX-SFQUDFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-4-[(1E)-(hydroxyimino)methyl]aniline
• IUPAC Traditional name: N-benzyl-N-ethyl-4-[(1E)-(hydroxyimino)methyl]aniline
• Synonyms: 4-[benzyl(ethyl)amino]benzaldehyde oxime

Database IDs

• MDL Number: MFCD04621686
• PubChem SID: 164306837
• PubChem CID: 6904184

CALCULATED PROPERTIES

• Acid pKa: 9.464705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8796399
• LogD (pH = 7.4): 3.8807514
• Log P: 3.884553
• Molar Refractivity: 80.2535 cm^3
• Polarizability: 29.854815 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.227

Product Information

• Purity: 95%