Back to Search
Cloperastine
CAS: 3703-76-2 | C20H24ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3703-76-2
Molecular Formula:
C20H24ClNO
Molecular Mass:
329.87 g/mol
Names and Synonyms:
Cloperastine
Piperidine, 1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]-
Piperidine, 1-[2-[(p-chloro-α-phenylbenzyl)oxy]ethyl]-
1-[2-[(4-Chlorophenyl)phenylmethoxy]ethyl]piperidine
1-[2-[(p-Chloro-α-phenylbenzyl)oxy]ethyl]piperidine
Cloperastine
p-Chlorobenzhydryl 2-(1-piperidyl)ethyl ether
(±)-Cloperastine
Identifiers:
SMILES:
Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
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
Key Properties
Boiling Point
179 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.87 g/mol | CAS Common Chemistry |
| 329.8709999999999 g/mol | RDKit | |
| 329.154642068 g/mol | RDKit | |
| 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 |
| LogP | 4.931900000000004 | RDKit |
| Molar Refractivity | 95.98000000000006 | RDKit |
