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Molecule
Clemastine
CAS: 15686-51-8 · C21H26ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15686-51-8
- Molecular Formula
- C21H26ClNO
- Molecular Mass
- 343.90 g/mol
Identifiers
CAS Registry Number
15686-51-8
SMILES
CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChI Key
YNNUSGIPVFPVBX-NHCUHLMSSA-N
InChI
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
Names and Synonyms
- Clemastine Common Name
- Pyrrolidine, 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-, (2R)- Synonym
- Pyrrolidine, 2-[2-[(p-chloro-α-methyl-α-phenylbenzyl)oxy]ethyl]-1-methyl-, (+)- Synonym
- Pyrrolidine, 2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-, [R-(R*,R*)]- Synonym
- (2R)-2-[2-[(1R)-1-(4-Chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine Synonym
- Clemastine Synonym
- Meclastine Synonym
- (+)-Clemastine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.90 g/mol | CAS Common Chemistry |
| 343.898 g/mol | RDKit | |
| 343.895 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)C(OCCC2N(C)CCC2)(C=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YNNUSGIPVFPVBX-NHCUHLMSSA-N | CAS Common Chemistry |
| Name | Clemastine | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 5.104400000000005 | RDKit |
| 5.1044 | RDKit | |
| 5.48 | chempirical lib | |
| Molar Refractivity | 100.56900000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 343.170292132 g/mol | RDKit |
| Boiling Point | 154 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 343.90 g/mol. Edit any field — others recompute live.
