2-(tert-butylamino)-1-(2-chlorophenyl)propan-1-one hydrochloride

• ChemBase ID: 166071
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: c1(ccccc1C(=O)C(NC(C)(C)C)C)Cl.Cl
• Canonical SMILES: CC(C(=O)c1ccccc1Cl)NC(C)(C)C.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c1-9(15-13(2,3)4)12(16)10-7-5-6-8-11(10)14;/h5-9,15H,1-4H3;1H
• InChIKey: PYZQPDKRPYOMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)-1-(2-chlorophenyl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-(tert-butylamino)-1-(2-chlorophenyl)propan-1-one hydrochloride
• Synonyms: 1-(2-Chlorophenyl)-2-[(1,1-dimethylethyl)amino]-1-propanone Hydrochloride; 2-(tert-Butylamino)-2’-chloropropiophenone Hydrochloride; 3-Deschloro-2-chloro Bupropion Hydrochloride

Database IDs

• CAS Number: 1049718-57-1
• PubChem SID: 162260204
• PubChem CID: 3031063

CALCULATED PROPERTIES

• Acid pKa: 17.938055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7108221
• LogD (pH = 7.4): 2.4429536
• Log P: 3.2661126
• Molar Refractivity: 67.6994 cm^3
• Polarizability: 26.673033 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288535

An positional isomeric impurity of the selective dopamine uptake inhibior Bupropion (B689625).