N-(2-methyl-1-phenylpropan-2-yl)hydroxylamine hydrochloride

• ChemBase ID: 171053
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1cccc(c1)CC(NO)(C)C.Cl
• Canonical SMILES: ONC(Cc1ccccc1)(C)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-10(2,11-12)8-9-6-4-3-5-7-9;/h3-7,11-12H,8H2,1-2H3;1H
• InChIKey: FLYKGISVDSKDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-phenylpropan-2-yl)hydroxylamine hydrochloride
• IUPAC Traditional name: N-(2-methyl-1-phenylpropan-2-yl)hydroxylamine hydrochloride
• Synonyms: N-Hydroxy-α,α-dimethylbenzeneethanamine Hydrochloride; 2-Hydroxylamino-2-methyl-1-phenylpropane Hydrochloride; N-Hydroxy Phentermine Hydrochloride

Database IDs

• CAS Number: 51835-51-9
• PubChem SID: 164226963
• PubChem CID: 12460151

CALCULATED PROPERTIES

• Acid pKa: 15.312274
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.095615
• LogD (pH = 7.4): 2.192086
• Log P: 2.1934657
• Molar Refractivity: 60.6008 cm^3
• Polarizability: 19.778006 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948990

A metabolite of Phentermine (P318830).

REFERENCES

• Sum, C.Y., et al.: Drug Metab. Dispos., 4, 436 (1976)
• Mori, M., et al.: Xenobiotica, 19, 287 (1976)