(E)-N-[1-(4-ethoxyphenyl)propylidene]hydroxylamine

• ChemBase ID: 24318
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=N\O)(/c1ccc(cc1)OCC)\CC
• Canonical SMILES: CCOc1ccc(cc1)/C(=N/O)/CC
• InChI: InChI=1S/C11H15NO2/c1-3-11(12-13)9-5-7-10(8-6-9)14-4-2/h5-8,13H,3-4H2,1-2H3/b12-11+
• InChIKey: QTKPGQSCJWTLEU-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(4-ethoxyphenyl)propylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(4-ethoxyphenyl)propylidene]hydroxylamine
• Synonyms: 1-(4-Ethoxyphenyl)-1-propanone oxime

Database IDs

• MDL Number: MFCD09945739
• PubChem SID: 160987625
• PubChem CID: 24706272

CALCULATED PROPERTIES

• Acid pKa: 8.953149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.439285
• LogD (pH = 7.4): 2.4281042
• Log P: 2.4400456
• Molar Refractivity: 56.1212 cm^3
• Polarizability: 21.613834 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false