2-[ethyl(methyl)amino]-1-phenylbutan-1-one hydrochloride

• ChemBase ID: 173708
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: Cl.c1cccc(c1)C(=O)C(CC)N(CC)C
• Canonical SMILES: CCC(C(=O)c1ccccc1)N(CC)C.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-4-12(14(3)5-2)13(15)11-9-7-6-8-10-11;/h6-10,12H,4-5H2,1-3H3;1H
• InChIKey: UEIAXASRTFISEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl(methyl)amino]-1-phenylbutan-1-one hydrochloride
• IUPAC Traditional name: 2-[ethyl(methyl)amino]-1-phenylbutan-1-one hydrochloride
• Synonyms: 2-(N-Methyl-N-ethylamino)-1-phenyl-1-butanone Hydrochloride; N-Ethyl-buphedrone Hydrochloride; α-(N-Methyl-N-ethylamino)butyrophenone Hydrochloride

Database IDs

• PubChem SID: 164229618
• PubChem CID: 71750346

CALCULATED PROPERTIES

• Acid pKa: 18.07868
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9436367
• LogD (pH = 7.4): 2.5525813
• Log P: 2.8704865
• Molar Refractivity: 63.6563 cm^3
• Polarizability: 24.823368 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 131-133°C

Safety Information

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

DETAILS

Toronto Research Chemicals - M304850

An N-ethylated analogue of Buphedrone (B689600).