Back to Search
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
Names and Synonyms:
Sibutramine
Cyclobutanemethanamine, 1-(4-chlorophenyl)-N,N-dimethyl-α-(2-methylpropyl)-
1-(4-Chlorophenyl)-N,N-dimethyl-α-(2-methylpropyl)cyclobutanemethanamine
Sibutramine
Medaria
Meridia
Racemic sibutramine
(±)-Sibutramine
CF-Alli
Reduxin
[1-[1-(4-Chloro-phenyl)-cyclobutyl]-3-methyl-butyl]-dimethyl-amine
Counterfeit Alli
Reductil
Butramin
Siredia
Sibutrex
Identifiers:
SMILES:
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
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
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 | 279.85 g/mol | CAS Common Chemistry |
| 279.8550000000001 g/mol | RDKit | |
| 279.175377512 g/mol | RDKit | |
| 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 |
| LogP | 4.738000000000005 | RDKit |
| Molar Refractivity | 83.91100000000006 | RDKit |
