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Molecule
Cloperastine
CAS: 3703-76-2 · C20H24ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3703-76-2
- Molecular Formula
- C20H24ClNO
- Molecular Mass
- 329.87 g/mol
Identifiers
CAS Registry Number
3703-76-2
SMILES
Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
InChI Key
FLNXBVJLPJNOSI-UHFFFAOYSA-N
InChI
InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2
Names and Synonyms
- Cloperastine Common Name
- Piperidine, 1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]- Synonym
- Piperidine, 1-[2-[(p-chloro-α-phenylbenzyl)oxy]ethyl]- Synonym
- 1-[2-[(4-Chlorophenyl)phenylmethoxy]ethyl]piperidine Synonym
- 1-[2-[(p-Chloro-α-phenylbenzyl)oxy]ethyl]piperidine Synonym
- Cloperastine Synonym
- p-Chlorobenzhydryl 2-(1-piperidyl)ethyl ether Synonym
- (±)-Cloperastine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.87 g/mol | CAS Common Chemistry |
| 329.8709999999999 g/mol | RDKit | |
| 329.871 g/mol | RDKit | |
| 329.868 g/mol | chempirical lib | |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C(OCCN2CCCCC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FLNXBVJLPJNOSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cloperastine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 4.931900000000004 | RDKit |
| 4.9319 | RDKit | |
| 5.09 | chempirical lib | |
| Molar Refractivity | 95.98000000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 329.154642068 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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| 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 = 329.87 g/mol. Edit any field — others recompute live.
