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Molecule
Biperiden
CAS: 514-65-8 · C21H29NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 514-65-8
- Molecular Formula
- C21H29NO
- Molecular Mass
- 311.47 g/mol
Identifiers
CAS Registry Number
514-65-8
SMILES
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChI Key
YSXKPIUOCJLQIE-UHFFFAOYSA-N
InChI
InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2
Names and Synonyms
- Biperiden Common Name
- 1-Piperidinepropanol, α-bicyclo[2.2.1]hept-5-en-2-yl-α-phenyl- Synonym
- 1-Piperidinepropanol, α-5-norbornen-2-yl-α-phenyl- Synonym
- α-Bicyclo[2.2.1]hept-5-en-2-yl-α-phenyl-1-piperidinepropanol Synonym
- α-(Bicyclo[2.2.1]hept-5-en-2-yl)-α-phenyl-1-piperidinopropanol Synonym
- Biperiden Synonym
- α-5-Norbornen-2-yl-α-phenyl-1-piperidinepropanol Synonym
- KL 373 Synonym
- Akineton Synonym
- 1-(5-Bicyclo[2.2.1]hept-2-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.47 g/mol | CAS Common Chemistry |
| 311.46900000000005 g/mol | RDKit | |
| 311.469 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)(CCN2CCCCC2)C3CC4C=CC3C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YSXKPIUOCJLQIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | Biperiden | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 3.9624000000000033 | RDKit |
| 3.9624 | RDKit | |
| Molar Refractivity | 94.09080000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.619 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 311.224914548 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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140
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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.
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MW = 311.47 g/mol. Edit any field — others recompute live.
