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Molecule
Desvenlafaxine
CAS: 93413-62-8 · C16H25NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93413-62-8
- Molecular Formula
- C16H25NO2
- Molecular Mass
- 263.38 g/mol
Identifiers
CAS Registry Number
93413-62-8
SMILES
CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChI Key
KYYIDSXMWOZKMP-UHFFFAOYSA-N
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
Names and Synonyms
- Desvenlafaxine Synonym
- Phenol, 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]- Synonym
- 4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol Synonym
- O-Desmethylvenlafaxine Synonym
- Desvenlafaxine Synonym
- DVS 233 Synonym
- Pristiq Synonym
- D-VENIZ Synonym
- NEWVEN Synonym
- MDD-XR Synonym
- O-Desvenlafaxine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.38 g/mol | CAS Common Chemistry |
| 263.381 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 |
| 43.47 Ų | chempirical lib | |
| LogP | 2.7326000000000006 | RDKit |
| 2.7326 | RDKit | |
| Molar Refractivity | 77.43660000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 263.18852904 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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| 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 = 263.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H25NO2.
