(E)-N-{2-[(butan-2-yl)amino]-2-methylpropylidene}hydroxylamine

• ChemBase ID: 37578
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: C(=N\O)/C(C)(C)NC(C)CC
• Canonical SMILES: CCC(NC(/C=N/O)(C)C)C
• InChI: InChI=1S/C8H18N2O/c1-5-7(2)10-8(3,4)6-9-11/h6-7,10-11H,5H2,1-4H3/b9-6+
• InChIKey: BZCFKVJWQYCRTK-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{2-[(butan-2-yl)amino]-2-methylpropylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-[2-methyl-2-(sec-butylamino)propylidene]hydroxylamine
• Synonyms: (1E)-2-(sec-Butylamino)-2-methylpropanal oxime

Database IDs

• MDL Number: MFCD00661700
• PubChem SID: 161000885
• PubChem CID: 25220578

CALCULATED PROPERTIES

• Acid pKa: 8.720681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6229773
• LogD (pH = 7.4): -0.19076277
• Log P: 0.93785286
• Molar Refractivity: 46.5729 cm^3
• Polarizability: 18.409801 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false