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Molecule
Clenbuterol Hydrochloride
CAS: 21898-19-1 · C12H19Cl3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21898-19-1
- Molecular Formula
- C12H19Cl3N2O
- Molecular Mass
- 313.66 g/mol
Identifiers
CAS Registry Number
21898-19-1
SMILES
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl
InChI Key
OPXKTCUYRHXSBK-UHFFFAOYSA-N
InChI
InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
Names and Synonyms
- Clenbuterol Hydrochloride Common Name
- Benzenemethanol, 4-amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]-, hydrochloride (1:1) Synonym
- Benzyl alcohol, 4-amino-α-[(tert-butylamino)methyl]-3,5-dichloro-, monohydrochloride Synonym
- Benzenemethanol, 4-amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]-, monohydrochloride Synonym
- 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride Synonym
- NAB 365 Synonym
- NAB 365Cl Synonym
- Clenbuterol hydrochloride Synonym
- Spiropent Synonym
- 4-Amino-α-(tert-butylaminomethyl)-3,5-dichlorobenzyl alcohol monohydrochloride Synonym
- Ventipulmin Synonym
- Clenasma Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.66 g/mol | CAS Common Chemistry |
| 313.656 g/mol | RDKit | |
| 313.647 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=C(C=C(Cl)C1N)C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OPXKTCUYRHXSBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | Clenbuterol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | 3.418900000000001 | RDKit |
| 3.4189 | RDKit | |
| Molar Refractivity | 80.83790000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 312.056296268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 313.66 g/mol. Edit any field — others recompute live.
