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Molecule
Venlafaxine Hydrochloride
CAS: 99300-78-4 · C17H28ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99300-78-4
- Molecular Formula
- C17H28ClNO2
- Molecular Mass
- 313.87 g/mol
Identifiers
CAS Registry Number
99300-78-4
SMILES
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl
InChI Key
QYRYFNHXARDNFZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H27NO2.ClH/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;1H
Names and Synonyms
- Venlafaxine Hydrochloride Common Name
- 1-(2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexanol hydrochloride Synonym
- VENTAB Synonym
- Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-, hydrochloride (1:1) Synonym
- Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-, hydrochloride Synonym
- Wy 45030 Synonym
- Venlafaxine hydrochloride Synonym
- Effexor Synonym
- Efexor Synonym
- Wy 4530 Synonym
- Venlafaxin hydrochloride Synonym
- Ventab XL Synonym
- Vexor Synonym
- Venlift Synonym
- VENIZ-XR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.87 g/mol | CAS Common Chemistry |
| 313.86899999999986 g/mol | RDKit | |
| 313.869 g/mol | RDKit | |
| 313.866 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1(CCCCC1)C(C2=CC=C(OC)C=C2)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H27NO2.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QYRYFNHXARDNFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215-217 °C | CAS Common Chemistry |
| Name | Venlafaxine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 3.457400000000003 | RDKit |
| 3.4574 | RDKit | |
| Molar Refractivity | 89.57180000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 313.18085681599996 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 |
|---|
200 ppm
180
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20
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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.
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MW = 313.87 g/mol. Edit any field — others recompute live.
