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Molecule
Oxybutynin
CAS: 5633-20-5 · C22H31NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5633-20-5
- Molecular Formula
- C22H31NO3
- Molecular Mass
- 357.49 g/mol
Identifiers
CAS Registry Number
5633-20-5
SMILES
CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChI Key
XIQVNETUBQGFHX-UHFFFAOYSA-N
InChI
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
Names and Synonyms
- Oxybutynin Synonym
- Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butyn-1-yl ester Synonym
- Cyclohexaneglycolic acid, α-phenyl-, 4-(diethylamino)-2-butynyl ester Synonym
- Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butynyl ester Synonym
- 2-Butyn-1-ol, 4-(diethylamino)-, α-phenylcyclohexaneglycolate (ester) Synonym
- 4-Diethylamino-2-butynyl α-phenylcyclohexaneglycolate Synonym
- Oxybutynin Synonym
- (RS)-Oxybutynin Synonym
- (±)-Oxybutynin Synonym
- Ditropan Synonym
- Oxytrol Synonym
- Ditropan XL Synonym
- Uromax Synonym
- Kentera Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.49 g/mol | CAS Common Chemistry |
| 357.4940000000002 g/mol | RDKit | |
| 357.494 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC#CCN(CC)CC)C(O)(C=1C=CC=CC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIQVNETUBQGFHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Oxybutynin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 3.342900000000002 | RDKit |
| 3.3429 | RDKit | |
| Molar Refractivity | 103.43680000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5909 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 357.230393852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 357.49 g/mol. Edit any field — others recompute live.
