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(±)-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
Names and Synonyms:
(±)-Bupropion
1-Propanone, 1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]-
1-Propanone, 1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]-, (±)-
1-(3-Chlorophenyl)-2-[(1,1-dimethylethyl)amino]-1-propanone
Bupropion
Amfebutamone
α-(tert-Butylamino)-m-chloropropiophenone
(±)-Bupropion
Amfebutamon
Bupropion SR
Elontril
Aplenzin
Bupropion XL
Bupropion XR
Bupron
2-(tert-Butylamino)-1-(3-chlorophenyl)propan-1-one
Forfivo XL
Identifiers:
SMILES:
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
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
Key Properties
Boiling Point
52 °C
CAS Common Chemistry
Melting Point
25 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.75 g/mol | CAS Common Chemistry |
| 239.746 g/mol | RDKit | |
| 239.107691876 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 68.13320000000003 | RDKit |
