(E)-1-[2-(benzyloxy)phenyl]-N-methylmethenimine oxide

• ChemBase ID: 41334
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: [N+](=C\c1c(OCc2ccccc2)cccc1)(/[O-])\C
• Canonical SMILES: [O-]/[N+](=C/c1ccccc1OCc1ccccc1)/C
• InChI: InChI=1S/C15H15NO2/c1-16(17)11-14-9-5-6-10-15(14)18-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3/b16-11+
• InChIKey: BRUDIIMWIFKTOZ-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1-[2-(benzyloxy)phenyl]-N-methylmethenimine oxide
• IUPAC Traditional name: (E)-1-[2-(benzyloxy)phenyl]-N-methylmethenimine oxide
• Synonyms: {[2-(benzyloxy)phenyl]methylene}(methyl)ammoniumolate; {[2-(Benzyloxy)phenyl]methylene}(methyl)-ammoniumolate

Database IDs

• MDL Number: MFCD03001260; MFCD00202670
• PubChem SID: 162046097
• PubChem CID: 5706832

CALCULATED PROPERTIES

• Acid pKa: 18.989452
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1721258
• LogD (pH = 7.4): 3.172128
• Log P: 3.172128
• Molar Refractivity: 74.1287 cm^3
• Polarizability: 27.398705 Å^3
• Polar Surface Area: 37.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%