N-[3-(hydroxyamino)-3-methylbutan-2-yl]hydroxylamine hydrochloride

• ChemBase ID: 85148
• Molecular Formular: C5H15ClN2O2
• Molecular Mass: 170.6378
• Monoisotopic Mass: 170.08220541
• SMILES: N(C(C(NO)C)(C)C)O.Cl
• Canonical SMILES: ONC(C(NO)(C)C)C.Cl
• InChI: InChI=1S/C5H14N2O2.ClH/c1-4(6-8)5(2,3)7-9;/h4,6-9H,1-3H3;1H
• InChIKey: DSXVLLHGFOIFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hydroxyamino)-3-methylbutan-2-yl]hydroxylamine hydrochloride
• IUPAC Traditional name: N-[3-(hydroxyamino)-3-methylbutan-2-yl]hydroxylamine hydrochloride
• Synonyms: 2,3-bis(hydroxyamino)-2-methylbutane hydrochloride

Database IDs

• MDL Number: MFCD00480392
• PubChem SID: 162072264
• PubChem CID: 6602813

CALCULATED PROPERTIES

• Acid pKa: 15.137225
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.117031775
• LogD (pH = 7.4): -0.0917706
• Log P: -0.09143885
• Molar Refractivity: 55.8592 cm^3
• Polarizability: 14.249064 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true