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Molecule
Nefopam
CAS: 13669-70-0 · C17H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13669-70-0
- Molecular Formula
- C17H19NO
- Molecular Mass
- 253.34 g/mol
Identifiers
CAS Registry Number
13669-70-0
SMILES
CN1CCOC(c2ccccc2)c2ccccc2C1
InChI Key
RGPDEAGGEXEMMM-UHFFFAOYSA-N
InChI
InChI=1S/C17H19NO/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
Names and Synonyms
- Nefopam Common Name
- 1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl- Synonym
- 3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine Synonym
- Nefopam Synonym
- Fenazoxine Synonym
- (±)-Nefopam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.34 g/mol | CAS Common Chemistry |
| 253.345 g/mol | RDKit | |
| Canonical SMILES | O1CCN(C)CC=2C=CC=CC2C1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19NO/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 | CAS Common Chemistry |
| InChI Key | InChIKey=RGPDEAGGEXEMMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nefopam | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 3.238000000000002 | RDKit |
| 3.238 | RDKit | |
| 3.35 | chempirical lib | |
| Molar Refractivity | 77.01300000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 253.146664228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 253.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19NO.
