2-[bis(2H5)ethylamino]-1-phenylpropan-1-one hydrochloride

• ChemBase ID: 167286
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: c1(C(=O)C(N(CC)CC)C)ccccc1.Cl
• Canonical SMILES: CCN(C(C(=O)c1ccccc1)C)CC.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12;/h6-11H,4-5H2,1-3H3;1H
• InChIKey: ICFXZZFWRWNZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(^2H₅)ethylamino]-1-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-[bis(^2H₅)ethylamino]-1-phenylpropan-1-one hydrochloride
• Synonyms: 2-(Diethylamino-d10)-1-phenyl-1-propanone Hydrochloride; 2-(Diethylamino-d10)propiophenone Hydrochloride; α-Benzoyltriethylammonium-d10 Chloride; Amfepramon-d10 Hydrochloride; Anorex-d10; Dobesin-d10; Moderatan-d10; rac Diethylpropion-d10 Hydrochloride

Database IDs

• CAS Number: 1189500-62-6
• PubChem SID: 162261419
• PubChem CID: 46781285

CALCULATED PROPERTIES

• Log P: 2.704772
• Molar Refractivity: 63.8809 cm^3
• Polarizability: 24.82339 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.427208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7699641
• LogD (pH = 7.4): 2.3825548

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 170-1720C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - D444787

Controlled substance (stimulant). Anorexic.

REFERENCES

• Cahen, et al.: Therapie, 17, 373 (1962)
• Abramson, R., et al.: J. Clin. Psychiatry, 41, 234 (1962)
• Garriott, J., et al.: J. Anal. Toxicol., 9, 141 (1962)
• Hvizdos, K., et al.: Drugs, 58, 743 (1962)