(E)-N-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 232420
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(c(OCC(C)C)ccc(c1)/C=N/O)OC
• Canonical SMILES: O/N=C/c1ccc(c(c1)OC)OCC(C)C
• InChI: InChI=1S/C12H17NO3/c1-9(2)8-16-11-5-4-10(7-13-14)6-12(11)15-3/h4-7,9,14H,8H2,1-3H3/b13-7+
• InChIKey: TZXIOBICRQBXTQ-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene}hydroxylamine
• Synonyms: 4-Isobutoxy-3-methoxy-benzaldehyde oxime

Database IDs

• MDL Number: MFCD04612958
• PubChem SID: 164288330
• PubChem CID: 6906243

CALCULATED PROPERTIES

• Acid pKa: 8.143068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6226268
• LogD (pH = 7.4): 2.5522702
• Log P: 2.6241887
• Molar Refractivity: 63.1343 cm^3
• Polarizability: 24.138561 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.922

Product Information

• Purity: 95%