N-[1-(2-methylpropyl)piperidin-4-ylidene]hydroxylamine hydrochloride

• ChemBase ID: 253472
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: N1(CCC(=NO)CC1)CC(C)C.Cl
• Canonical SMILES: CC(CN1CCC(=NO)CC1)C.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-8(2)7-11-5-3-9(10-12)4-6-11;/h8,12H,3-7H2,1-2H3;1H
• InChIKey: OYAPNLBNZDRTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methylpropyl)piperidin-4-ylidene]hydroxylamine hydrochloride
• IUPAC Traditional name: N-[1-(2-methylpropyl)piperidin-4-ylidene]hydroxylamine hydrochloride
• Synonyms: 1-isobutylpiperidin-4-one oxime hydrochloride

Database IDs

• MDL Number: MFCD09347297
• PubChem SID: 164309382
• PubChem CID: 17562225

CALCULATED PROPERTIES

• Acid pKa: 11.815961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9905618
• LogD (pH = 7.4): -0.8228555
• Log P: 1.4269158
• Molar Refractivity: 50.0294 cm^3
• Polarizability: 19.52228 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.792

Product Information

• Purity: 95%
• Salt Data: HCl