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Desvenlafaxine
CAS: 93413-62-8 | C16H25NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93413-62-8
Molecular Formula:
C16H25NO2
Molecular Mass:
263.38 g/mol
Names and Synonyms:
Desvenlafaxine
Phenol, 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-
4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
O-Desmethylvenlafaxine
Desvenlafaxine
DVS 233
Pristiq
D-VENIZ
NEWVEN
MDD-XR
O-Desvenlafaxine
Identifiers:
SMILES:
CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChI:
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
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 |
| 263.381 g/mol | RDKit | |
| 263.18852904 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(CN(C)C)C2(O)CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYYIDSXMWOZKMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Desvenlafaxine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| LogP | 2.7326000000000006 | RDKit |
| Molar Refractivity | 77.43660000000006 | RDKit |
