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Cyclobenzaprine Hydrochloride
CAS: 6202-23-9 | C20H22ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6202-23-9
Molecular Formula:
C20H22ClN
Molecular Mass:
311.86 g/mol
Names and Synonyms:
Cyclobenzaprine Hydrochloride
10,11δ-Amitriptyline hydrochloride
1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride (1:1)
5H-Dibenzo[a,d]cycloheptene-Δ5,γ-propylamine, N,N-dimethyl-, hydrochloride
1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride
Proheptatriene hydrochloride
MK 130 hydrochloride
Cyclobenzaprine hydrochloride
Lisseril
Flexeril
Tensodox
Yurelax
Benzamin
Flexiban
Miosan
Multi-Relax
Tonmya
TNX-102 SL
Identifiers:
SMILES:
CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl
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
Key Properties
Melting Point
216-218 °C
CAS Common Chemistry
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 | 311.86 g/mol | CAS Common Chemistry |
| 311.85600000000005 g/mol | RDKit | |
| 311.144077384 g/mol | RDKit | |
| 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 |
| LogP | 4.9756000000000045 | RDKit |
| Molar Refractivity | 99.31000000000004 | RDKit |
