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

• ChemBase ID: 173307
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1cccc(c1)C(=O)C(CCC)NC.Cl
• Canonical SMILES: CCCC(C(=O)c1ccccc1)NC.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10;/h4-6,8-9,11,13H,3,7H2,1-2H3;1H
• InChIKey: MACVVBRQAPNUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₃)methylamino]-1-phenylpentan-1-one hydrochloride
• IUPAC Traditional name: 2-[(^2H₃)methylamino]-1-phenylpentan-1-one hydrochloride
• Synonyms: 2-(Methyl-d3-amino)-1-phenyl-1-pentanone Hydrochloride; α-Methylaminovalerophenone-d3 Hydrochloride

Database IDs

• PubChem SID: 164229217
• PubChem CID: 71750192

CALCULATED PROPERTIES

• Acid pKa: 18.999083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.018676437
• LogD (pH = 7.4): 1.7099748
• Log P: 2.5751991
• Molar Refractivity: 58.214 cm^3
• Polarizability: 22.977156 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M287302

Labelled α-Methylaminovalerophenone, a synthetic homolog of Ephedrine (E575000).

REFERENCES

• Hyde, J.F. et al.: J. Am. Chem. Soc., 50, 2287 (1928)