N-[1-(4-pentylphenyl)ethylidene]hydroxylamine

• ChemBase ID: 79955
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N(=C(\c1ccc(cc1)CCCCC)/C)/O
• Canonical SMILES: CCCCCc1ccc(cc1)/C(=N/O)/C
• InChI: InChI=1S/C13H19NO/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14-15/h7-10,15H,3-6H2,1-2H3
• InChIKey: WMBIDOSUXWMCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-pentylphenyl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(4-pentylphenyl)ethylidene]hydroxylamine
• Synonyms: 1-(4-pentylphenyl)ethan-1-one oxime

Database IDs

• CAS Number: 64128-28-5
• MDL Number: MFCD00673155
• PubChem SID: 162044718
• PubChem CID: 7407873

CALCULATED PROPERTIES

• Log P: 3.8320692
• Molar Refractivity: 63.7277 cm^3
• Polarizability: 24.564783 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.297496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8306077
• LogD (pH = 7.4): 3.82661