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Molecule
Terbinafine Hydrochloride
CAS: 78628-80-5 · C21H26ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78628-80-5
- Molecular Formula
- C21H26ClN
- Molecular Mass
- 327.90 g/mol
Identifiers
CAS Registry Number
78628-80-5
SMILES
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl
InChI Key
BWMISRWJRUSYEX-SZKNIZGXSA-N
InChI
InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;
Names and Synonyms
- Terbinafine Hydrochloride Common Name
- 1-Naphthalenemethanamine, N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-, hydrochloride (1:1) Synonym
- 1-Naphthalenemethanamine, N-(6,6-dimethyl-2-hepten-4-ynyl)-N-methyl-, hydrochloride, (E)- Synonym
- 1-Naphthalenemethanamine, N-[(2E)-6,6-dimethyl-2-hepten-4-ynyl]-N-methyl-, hydrochloride Synonym
- Terbinafine hydrochloride Synonym
- Terbina Synonym
- Lamisil Synonym
- Bramazil Synonym
- Bramizil Synonym
- Muzonal Synonym
- Terbine Synonym
- Lamisil Once Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.90 g/mol | CAS Common Chemistry |
| 327.89899999999994 g/mol | RDKit | |
| 327.899 g/mol | RDKit | |
| 327.896 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C(#CC(C)(C)C)C=CCN(C)CC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+; | CAS Common Chemistry |
| InChI Key | InChIKey=BWMISRWJRUSYEX-SZKNIZGXSA-N | CAS Common Chemistry |
| Melting Point | 205 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | Terbinafine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 5.2991000000000055 | RDKit |
| 5.2991 | RDKit | |
| 5.66 | chempirical lib | |
| Molar Refractivity | 103.90100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 327.17537751199995 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 = 327.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26ClN.
