N-(1-{4-[(2-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine

• ChemBase ID: 269501
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(=N\O)(/c1ccc(OCc2c(C)cccc2)cc1)\C
• Canonical SMILES: O/N=C(/c1ccc(cc1)OCc1ccccc1C)\C
• InChI: InChI=1S/C16H17NO2/c1-12-5-3-4-6-15(12)11-19-16-9-7-14(8-10-16)13(2)17-18/h3-10,18H,11H2,1-2H3
• InChIKey: UFLNGABMNAKKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[(2-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine
• IUPAC Traditional name: N-(1-{4-[(2-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine
• Synonyms: N-(1-{4-[(2-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine

Database IDs

• MDL Number: MFCD12737886
• PubChem SID: 164325411
• PubChem CID: 43109320

CALCULATED PROPERTIES

• Acid pKa: 8.832704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.620005
• LogD (pH = 7.4): 3.6048522
• Log P: 3.6205964
• Molar Refractivity: 76.3995 cm^3
• Polarizability: 29.297945 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 4.527

Product Information

• Purity: 95%