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Molecule
Sibutramine
CAS: 106650-56-0 · C17H26ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106650-56-0
- Molecular Formula
- C17H26ClN
- Molecular Mass
- 279.85 g/mol
Identifiers
CAS Registry Number
106650-56-0
SMILES
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChI Key
UNAANXDKBXWMLN-UHFFFAOYSA-N
InChI
InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3
Names and Synonyms
- Sibutramine Synonym
- Cyclobutanemethanamine, 1-(4-chlorophenyl)-N,N-dimethyl-α-(2-methylpropyl)- Synonym
- 1-(4-Chlorophenyl)-N,N-dimethyl-α-(2-methylpropyl)cyclobutanemethanamine Synonym
- Sibutramine Synonym
- Medaria Synonym
- Meridia Synonym
- Racemic sibutramine Synonym
- (±)-Sibutramine Synonym
- CF-Alli Synonym
- Reduxin Synonym
- [1-[1-(4-Chloro-phenyl)-cyclobutyl]-3-methyl-butyl]-dimethyl-amine Synonym
- Counterfeit Alli Synonym
- Reductil Synonym
- Butramin Synonym
- Siredia Synonym
- Sibutrex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.85 g/mol | CAS Common Chemistry |
| 279.8550000000001 g/mol | RDKit | |
| 279.855 g/mol | RDKit | |
| 279.852 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)C2(CCC2)C(N(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNAANXDKBXWMLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sibutramine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 4.738000000000005 | RDKit |
| 4.738 | RDKit | |
| Molar Refractivity | 83.91100000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 279.175377512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 279.85 g/mol. Edit any field — others recompute live.
