N-{1-[2-(prop-2-en-1-yl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ylidene}hydroxylamine

• ChemBase ID: 125732
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: O(c1ccccc1CC=C)C/C(=N\O)/CNC(C)C
• Canonical SMILES: C=CCc1ccccc1OC/C(=N\O)/CNC(C)C
• InChI: InChI=1S/C15H22N2O2/c1-4-7-13-8-5-6-9-15(13)19-11-14(17-18)10-16-12(2)3/h4-6,8-9,12,16,18H,1,7,10-11H2,2-3H3
• InChIKey: XFQFSSGNEFUEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(prop-2-en-1-yl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ylidene}hydroxylamine
• IUPAC Traditional name: N-[1-(isopropylamino)-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ylidene]hydroxylamine
• Synonyms: Alprenoxime

Database IDs

• CAS Number: 118552-63-9
• PubChem SID: 162220082
• PubChem CID: 6537084; 5489436
• Chemspider ID: 4590144
• Wikipedia Title: Alprenoxime

CALCULATED PROPERTIES

• Acid pKa: 6.4689507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88089776
• LogD (pH = 7.4): 1.8097996
• Log P: 1.8284658
• Molar Refractivity: 77.5676 cm^3
• Polarizability: 30.286196 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true