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Sibutramine Hydrochloride
CAS: 84485-00-7 | C17H27Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84485-00-7
Molecular Formula:
C17H27Cl2N
Molecular Mass:
316.32 g/mol
Names and Synonyms:
Sibutramine Hydrochloride
Cyclobutanemethanamine, 1-(4-chlorophenyl)-N,N-dimethyl-α-(2-methylpropyl)-, hydrochloride (1:1)
Cyclobutanemethanamine, 1-(4-chlorophenyl)-N,N-dimethyl-α-(2-methylpropyl)-, hydrochloride
Sibutramine hydrochloride
BTS 54524
Reductil
Vazy
Redulip
Identifiers:
SMILES:
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl
InChI:
InChI=1S/C17H26ClN.ClH/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;1H
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 | 316.32 g/mol | CAS Common Chemistry |
| 316.3160000000001 g/mol | RDKit | |
| 315.152055224 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)C2(CCC2)C(N(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26ClN.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UWAOJIWUVCMBAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sibutramine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 5.159800000000006 | RDKit |
| Molar Refractivity | 91.15900000000006 | RDKit |
