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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
Names and Synonyms:
Nefopam
1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-
3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine
Nefopam
Fenazoxine
(±)-Nefopam
Identifiers:
SMILES:
CN1CCOC(c2ccccc2)c2ccccc2C1
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
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 | 253.34 g/mol | CAS Common Chemistry |
| 253.345 g/mol | RDKit | |
| 253.146664228 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 |
| LogP | 3.238000000000002 | RDKit |
| Molar Refractivity | 77.01300000000005 | RDKit |
