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Molecule
(±)-Nefopam Hydrochloride
CAS: 23327-57-3 · C17H20ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23327-57-3
- Molecular Formula
- C17H20ClNO
- Molecular Mass
- 289.81 g/mol
Identifiers
CAS Registry Number
23327-57-3
SMILES
CN1CCOC(c2ccccc2)c2ccccc2C1.Cl
InChI Key
CNNVSINJDJNHQK-UHFFFAOYSA-N
InChI
InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H
Names and Synonyms
- (±)-Nefopam Hydrochloride Common Name
- 1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-, hydrochloride (1:1) Synonym
- 1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-, hydrochloride Synonym
- Fenazoxine Synonym
- Fenazoxine hydrochloride Synonym
- Nefopam hydrochloride Synonym
- R 738 Synonym
- Ajan Synonym
- Acupan Synonym
- (±)-Nefopam hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.81 g/mol | CAS Common Chemistry |
| 289.806 g/mol | RDKit | |
| 289.803 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O1CCN(C)CC=2C=CC=CC2C1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CNNVSINJDJNHQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-242 °C | CAS Common Chemistry |
| Name | (±)-Nefopam hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 3.659800000000003 | RDKit |
| 3.6598 | RDKit | |
| Molar Refractivity | 84.26100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 289.12334194 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 289.81 g/mol. Edit any field — others recompute live.
