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

• ChemBase ID: 168413
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c1(C(=O)C(NCC)C)ccccc1.Cl
• Canonical SMILES: CCNC(C(=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-3-12-9(2)11(13)10-7-5-4-6-8-10;/h4-9,12H,3H2,1-2H3;1H
• InChIKey: XCVDYVFUJZVVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₅)ethylamino]-1-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-[(^2H₅)ethylamino]-1-phenylpropan-1-one hydrochloride
• Synonyms: 2-(Ethylamino-d5)-1-phenyl-1-propanone Hydrochloride; RMI 8201A-d5; 2-(Ethylamino)propiophenone-d5 Hydrochloride

Database IDs

• CAS Number: 1189879-32-0
• PubChem SID: 162262545
• PubChem CID: 46781528

CALCULATED PROPERTIES

• Acid pKa: 18.487907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.55191576
• LogD (pH = 7.4): 1.1820743
• Log P: 1.9649161
• Molar Refractivity: 53.8376 cm^3
• Polarizability: 21.131077 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - E899202

A labelled metabolite of Diethylpropion.

REFERENCES

• Mikhailova, D., et al.: J. Pharm. Pharmacol., 26, 711 (1974)
• Packdibamrung, K., et al.: Biosci. Biotechnol. Biochem., 57(1974)
• 1969 (1974)