(E)-N-{[3-methoxy-4-(pentyloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 232421
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: c1(c(ccc(c1)/C=N/O)OCCCCC)OC
• Canonical SMILES: CCCCCOc1ccc(cc1OC)/C=N/O
• InChI: InChI=1S/C13H19NO3/c1-3-4-5-8-17-12-7-6-11(10-14-15)9-13(12)16-2/h6-7,9-10,15H,3-5,8H2,1-2H3/b14-10+
• InChIKey: NPIYEUGVMDFDGE-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-methoxy-4-(pentyloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-methoxy-4-(pentyloxy)phenyl]methylidene}hydroxylamine
• Synonyms: 3-Methoxy-4-pentyloxy-benzaldehyde oxime

Database IDs

• MDL Number: MFCD04612957
• PubChem SID: 164288331
• PubChem CID: 6906242

CALCULATED PROPERTIES

• Acid pKa: 8.229017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1472023
• LogD (pH = 7.4): 3.0885315
• Log P: 3.148353
• Molar Refractivity: 67.8647 cm^3
• Polarizability: 25.977936 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.581

Product Information

• Purity: 95%