2-[(2H3)methylamino]-1-phenylbutan-1-one hydrochloride

• ChemBase ID: 163102
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c1cccc(c1)C(=O)C(CC)NC.Cl
• Canonical SMILES: CCC(C(=O)c1ccccc1)NC.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-3-10(12-2)11(13)9-7-5-4-6-8-9;/h4-8,10,12H,3H2,1-2H3;1H
• InChIKey: WJQBARDMJLAIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₃)methylamino]-1-phenylbutan-1-one hydrochloride
• IUPAC Traditional name: 2-[(^2H₃)methylamino]-1-phenylbutan-1-one hydrochloride
• Synonyms: 2-(Methyl-d3-amino)-1-phenyl-1-butanone Hydrochloride; α-(Methyl-d3)aminobutyrophenone Hydrochloride; Buphedrone-d3 Hydrochloride

Database IDs

• PubChem SID: 162257237
• PubChem CID: 71314300

CALCULATED PROPERTIES

• Acid pKa: 19.14724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44330594
• LogD (pH = 7.4): 1.2873534
• Log P: 2.1306305
• Molar Refractivity: 53.613 cm^3
• Polarizability: 21.131063 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B689602

A labelled cathinone derivative that acts as a stimulant. It is similar in structure as well as effects to Methcathinone (M225925). Controlled Substance.

REFERENCES

• Nycz, J.E. et al.: J. Mol. Struct., 1002, 10 (2011)