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Tramadol
CAS: 27203-92-5 | C16H25NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27203-92-5
Molecular Formula:
C16H25NO2
Molecular Mass:
263.38 g/mol
Names and Synonyms:
Tramadol
Cyclohexanol, 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-, (1R,2R)-rel-
Cyclohexanol, 2-[(dimethylamino)methyl]-1-(m-methoxyphenyl)-
Cyclohexanol, 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-, cis-(±)-
rel-(1R,2R)-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol
Tramadol
Racemic tramadol
cis-Tramadol
(±)-Tramadol
CG 315E
E 265
U 26255A
Tramadol Contramid
Zytram
Tramadis
Tramadon
Trapidol
Tiparol
Tramaliv
Tradolan
Ryzolt
Biomadol
Labesfal
Identifiers:
SMILES:
COc1cccc([C@]2(O)CCCC[C@H]2CN(C)C)c1
InChI:
InChI=1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/s2
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 | 263.38 g/mol | CAS Common Chemistry |
| 263.3809999999999 g/mol | RDKit | |
| 263.18852904 g/mol | RDKit | |
| Canonical SMILES | OC1(C=2C=CC=C(OC)C2)CCCCC1CN(C)C | CAS Common Chemistry |
| InChI | InChI=1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=TVYLLZQTGLZFBW-AQPSWHTGNA-N | CAS Common Chemistry |
| Name | Tramadol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.7 Ų | RDKit |
| LogP | 2.6346000000000007 | RDKit |
| Molar Refractivity | 77.40280000000006 | RDKit |
