(Z)-N-{4-[4-(propan-2-yloxy)phenyl]butan-2-ylidene}hydroxylamine

• ChemBase ID: 260150
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N(=C(\CCc1ccc(OC(C)C)cc1)/C)\O
• Canonical SMILES: CC(Oc1ccc(cc1)CC/C(=N\O)/C)C
• InChI: InChI=1S/C13H19NO2/c1-10(2)16-13-8-6-12(7-9-13)5-4-11(3)14-15/h6-10,15H,4-5H2,1-3H3/b14-11-
• InChIKey: YEYCDZHGPZTRLS-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-{4-[4-(propan-2-yloxy)phenyl]butan-2-ylidene}hydroxylamine
• IUPAC Traditional name: (Z)-N-[4-(4-isopropoxyphenyl)butan-2-ylidene]hydroxylamine
• Synonyms: (Z)-N-{4-[4-(propan-2-yloxy)phenyl]butan-2-ylidene}hydroxylamine

Database IDs

• MDL Number: MFCD09947005
• PubChem SID: 164316060
• PubChem CID: 28209607

CALCULATED PROPERTIES

• Acid pKa: 10.725723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0101137
• LogD (pH = 7.4): 3.01017
• Log P: 3.0103798
• Molar Refractivity: 64.97 cm^3
• Polarizability: 25.235676 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.976

Product Information

• Purity: 95%