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Molecule
(±)-Bupropion
CAS: 34911-55-2 · C13H18ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34911-55-2
- Molecular Formula
- C13H18ClNO
- Molecular Mass
- 239.75 g/mol
Identifiers
CAS Registry Number
34911-55-2
SMILES
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChI Key
SNPPWIUOZRMYNY-UHFFFAOYSA-N
InChI
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
Names and Synonyms
- (±)-Bupropion Synonym
- 1-Propanone, 1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]- Synonym
- 1-Propanone, 1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]-, (±)- Synonym
- 1-(3-Chlorophenyl)-2-[(1,1-dimethylethyl)amino]-1-propanone Synonym
- Bupropion Synonym
- Amfebutamone Synonym
- α-(tert-Butylamino)-m-chloropropiophenone Synonym
- (±)-Bupropion Synonym
- Amfebutamon Synonym
- Bupropion SR Synonym
- Elontril Synonym
- Aplenzin Synonym
- Bupropion XL Synonym
- Bupropion XR Synonym
- Bupron Synonym
- 2-(tert-Butylamino)-1-(3-chlorophenyl)propan-1-one Synonym
- Forfivo XL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.75 g/mol | CAS Common Chemistry |
| 239.746 g/mol | RDKit | |
| 239.743 g/mol | chempirical lib | |
| Boiling Point | 52 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(Cl)C1)C(NC(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNPPWIUOZRMYNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | (±)-Bupropion | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.2993000000000023 | RDKit |
| 3.2993 | RDKit | |
| 3.62 | chempirical lib | |
| Molar Refractivity | 68.13320000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 239.107691876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 239.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18ClNO.
