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Molecule
Venlafaxine
CAS: 93413-69-5 · C17H27NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93413-69-5
- Molecular Formula
- C17H27NO2
- Molecular Mass
- 277.41 g/mol
Identifiers
CAS Registry Number
93413-69-5
SMILES
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChI Key
PNVNVHUZROJLTJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
Names and Synonyms
- Venlafaxine Synonym
- Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]- Synonym
- Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-, (±)- Synonym
- 1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol Synonym
- Venlafaxine Synonym
- (±)-Venlafaxine Synonym
- Venlafexine Synonym
- Venlafaxin Synonym
- Trevilor Synonym
- Velafax Synonym
- Venlafaxine XR Synonym
- Venlor Synonym
- Kanghong Synonym
- 1-[2-Dimethylamino(4-methoxyphenyl)ethyl] cyclohexanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.41 g/mol | CAS Common Chemistry |
| 277.4079999999999 g/mol | RDKit | |
| 277.408 g/mol | RDKit | |
| Canonical SMILES | OC1(CCCCC1)C(C2=CC=C(OC)C=C2)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PNVNVHUZROJLTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C | CAS Common Chemistry |
| Name | Venlafaxine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.7 Ų | RDKit |
| 32.47 Ų | chempirical lib | |
| LogP | 3.0356000000000014 | RDKit |
| 3.0356 | RDKit | |
| Molar Refractivity | 82.32380000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 277.204179104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 277.41 g/mol. Edit any field — others recompute live.
