N-(1-{4-[(3-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine

• ChemBase ID: 269383
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(=N\O)(/c1ccc(OCc2cc(ccc2)C)cc1)\C
• Canonical SMILES: O/N=C(/c1ccc(cc1)OCc1cccc(c1)C)\C
• InChI: InChI=1S/C16H17NO2/c1-12-4-3-5-14(10-12)11-19-16-8-6-15(7-9-16)13(2)17-18/h3-10,18H,11H2,1-2H3
• InChIKey: WSCAIHOZSKTGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[(3-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine
• IUPAC Traditional name: N-(1-{4-[(3-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine
• Synonyms: N-(1-{4-[(3-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine

Database IDs

• MDL Number: MFCD12735784
• PubChem SID: 164325293
• PubChem CID: 43095910

CALCULATED PROPERTIES

• Acid pKa: 8.846076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6199102
• LogD (pH = 7.4): 3.6053045
• Log P: 3.6205964
• Molar Refractivity: 76.3995 cm^3
• Polarizability: 29.297634 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.577

Product Information

• Purity: 95%