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Molecule
Cyclobenzaprine Hydrochloride
CAS: 6202-23-9 · C20H22ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6202-23-9
- Molecular Formula
- C20H22ClN
- Molecular Mass
- 311.86 g/mol
Identifiers
CAS Registry Number
6202-23-9
SMILES
CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl
InChI Key
VXEAYBOGHINOKW-UHFFFAOYSA-N
InChI
InChI=1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H
Names and Synonyms
- Cyclobenzaprine Hydrochloride Synonym
- 10,11δ-Amitriptyline hydrochloride Synonym
- 1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride (1:1) Synonym
- 5H-Dibenzo[a,d]cycloheptene-Δ5,γ-propylamine, N,N-dimethyl-, hydrochloride Synonym
- 1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride Synonym
- Proheptatriene hydrochloride Synonym
- MK 130 hydrochloride Synonym
- Cyclobenzaprine hydrochloride Synonym
- Lisseril Synonym
- Flexeril Synonym
- Tensodox Synonym
- Yurelax Synonym
- Benzamin Synonym
- Flexiban Synonym
- Miosan Synonym
- Multi-Relax Synonym
- Tonmya Synonym
- TNX-102 SL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.86 g/mol | CAS Common Chemistry |
| 311.85600000000005 g/mol | RDKit | |
| 311.856 g/mol | RDKit | |
| 311.853 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC2=C(C1)C=CC=3C=CC=CC3C2=CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VXEAYBOGHINOKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-218 °C | CAS Common Chemistry |
| Name | Cyclobenzaprine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 4.9756000000000045 | RDKit |
| 4.9756 | RDKit | |
| 4.91 | chempirical lib | |
| Molar Refractivity | 99.31000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 311.144077384 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 |
|---|
200 ppm
180
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20
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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 = 311.86 g/mol. Edit any field — others recompute live.
