1-phenyl-2-[(2H7)propylamino]propan-1-one hydrochloride

• ChemBase ID: 177032
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1cccc(c1)C(=O)C(NCCC)C.Cl
• Canonical SMILES: CCCNC(C(=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-3-9-13-10(2)12(14)11-7-5-4-6-8-11;/h4-8,10,13H,3,9H2,1-2H3;1H
• InChIKey: CQUMWMSALZGNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-[(^2H₇)propylamino]propan-1-one hydrochloride
• IUPAC Traditional name: 1-phenyl-2-[(^2H₇)propylamino]propan-1-one hydrochloride
• Synonyms: 1-Phenyl-2-(propylamino-d7)-1-propanone Hydrochloride; 2'-(Propioamino-d7)propiophenone Hydrochloride; 2-(Propylamino)propiophenone-d7 Hydrochloride

Database IDs

• PubChem SID: 164232942
• PubChem CID: 71751841

CALCULATED PROPERTIES

• Acid pKa: 18.48536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14913304
• LogD (pH = 7.4): 1.5736202
• Log P: 2.4874384
• Molar Refractivity: 58.3616 cm^3
• Polarizability: 22.97717 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P834002

Labelled 2-(Propylamino)propiophenone (P834000). Used in the preparation of optically active α-aminopropiophenones.

REFERENCES

• Mikhailova, D., et al.: Eur. J. Med. Chem., 13, 49 (1978)