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Molecule
Sibutramine Hydrochloride Monohydrate
CAS: 125494-59-9 · C17H29Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125494-59-9
- Molecular Formula
- C17H29Cl2NO
- Molecular Mass
- 334.33 g/mol
Identifiers
CAS Registry Number
125494-59-9
SMILES
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O
InChI Key
KFNNPQDSPLWLCX-UHFFFAOYSA-N
InChI
InChI=1S/C17H26ClN.ClH.H2O/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;1H2
Names and Synonyms
- Sibutramine Hydrochloride Monohydrate Common Name
- Cyclobutanemethanamine, 1-(4-chlorophenyl)-N,N-dimethyl-α-(2-methylpropyl)-, hydrochloride, hydrate (1:1:1) Synonym
- Cyclobutanemethanamine, 1-(4-chlorophenyl)-N,N-dimethyl-α-(2-methylpropyl)-, hydrochloride, monohydrate Synonym
- Sibutramine hydrochloride monohydrate Synonym
- 1-(1-(4-Chlorophenyl)cyclobutyl)-N,N,3-trimethylbutan-1-amine hydrochloride hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.33 g/mol | CAS Common Chemistry |
| 334.33100000000013 g/mol | RDKit | |
| 334.331 g/mol | RDKit | |
| 334.325 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)C2(CCC2)C(N(C)C)CC(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C17H26ClN.ClH.H2O/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;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KFNNPQDSPLWLCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-195.5 °C | CAS Common Chemistry |
| Name | Sibutramine hydrochloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.74 Ų | RDKit |
| LogP | 4.335100000000007 | RDKit |
| 4.3351 | RDKit | |
| Molar Refractivity | 94.77280000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 333.16261990799995 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 |
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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.
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MW = 334.33 g/mol. Edit any field — others recompute live.
