1-(4-ethylphenyl)-2-[(2H3)methylamino]propan-1-one hydrochloride

• ChemBase ID: 168542
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1(ccc(cc1)C(=O)C(NC)C)CC.Cl
• Canonical SMILES: CNC(C(=O)c1ccc(cc1)CC)C.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-4-10-5-7-11(8-6-10)12(14)9(2)13-3;/h5-9,13H,4H2,1-3H3;1H
• InChIKey: GGAVBQDFUOWSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-ethylphenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• Synonyms: 1-(4-Ethylphenyl)-2-[(methyl-d3)amino]-1-propanone Hydrochloride; 4-Ethylmethcathinone-d3 Hydrochloride; 4-Ethyl Methcathinone-d3 Hydrochloride

Database IDs

• PubChem SID: 162262674
• PubChem CID: 71316577

CALCULATED PROPERTIES

• Acid pKa: 18.646235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10118333
• LogD (pH = 7.4): 1.8353164
• Log P: 2.5660982
• Molar Refractivity: 58.7312 cm^3
• Polarizability: 22.896452 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E922002

Labelled 4-Ethylmethcathinone. 4-Ethylmethcathinone is a potential psychotropic drug of the amphetamine and cathinone class. 4-Ethylmethcathinone is structurally related to Mephedrone (M224200), a designer drug and 4-methyl analogue of cathinone.