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Molecule
Bupropion Hydrochloride
CAS: 31677-93-7 · C13H19Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31677-93-7
- Molecular Formula
- C13H19Cl2NO
- Molecular Mass
- 276.21 g/mol
Identifiers
CAS Registry Number
31677-93-7
SMILES
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl
InChI Key
HEYVINCGKDONRU-UHFFFAOYSA-N
InChI
InChI=1S/C13H18ClNO.ClH/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;/h5-9,15H,1-4H3;1H
Names and Synonyms
- Bupropion Hydrochloride Common Name
- 1-Propanone, 1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]-, hydrochloride (1:1) Synonym
- Propiophenone, 2-(tert-butylamino)-3′-chloro-, hydrochloride, (±)- Synonym
- 1-Propanone, 1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]-, hydrochloride, (±)- Synonym
- 1-Propanone, 1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]-, hydrochloride Synonym
- DL-α-t-Butylamino-3-chloropropiophenone hydrochloride Synonym
- Bupropion hydrochloride Synonym
- Wellbatrin Synonym
- Wellbutrin Synonym
- m-Chloro-α-tert-butylaminopropiophenone hydrochloride Synonym
- α-(tert-Butylamino)-m-chloropropiophenone hydrochloride Synonym
- Zyban Synonym
- Zyban (pharmaceutical) Synonym
- NSC 315851 Synonym
- 2-(tert-Butylamino)-1-(3-chlorophenyl)propan-1-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.21 g/mol | CAS Common Chemistry |
| 276.207 g/mol | RDKit | |
| 276.201 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C=1C=CC=C(Cl)C1)C(NC(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18ClNO.ClH/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;/h5-9,15H,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HEYVINCGKDONRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-234 °C | CAS Common Chemistry |
| Name | Bupropion hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 3.721100000000003 | RDKit |
| 3.7211 | RDKit | |
| Molar Refractivity | 75.38120000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 275.084369588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 276.21 g/mol. Edit any field — others recompute live.
