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Molecule
Meclizine
CAS: 569-65-3 · C25H27ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 569-65-3
- Molecular Formula
- C25H27ClN2
- Molecular Mass
- 390.96 g/mol
Identifiers
CAS Registry Number
569-65-3
SMILES
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChI Key
OCJYIGYOJCODJL-UHFFFAOYSA-N
InChI
InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3
Names and Synonyms
- Meclizine Synonym
- Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]- Synonym
- Piperazine, 1-(p-chloro-α-phenylbenzyl)-4-(m-methylbenzyl)- Synonym
- 1-[(4-Chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine Synonym
- U.C.B. 5062 Synonym
- Ancolan Synonym
- Bonine Synonym
- 1-(p-Chlorobenzhydryl)-4-(m-methylbenzyl)diethylenediamine Synonym
- 1-(p-Chloro-α-phenylbenzyl)-4-(m-methylbenzyl)piperazine Synonym
- Histametizyne Synonym
- Neo-Istafene Synonym
- Meclizine Synonym
- Meclozine Synonym
- Navicalm Synonym
- Parachloramine Synonym
- Postafene Synonym
- 1-(p-Chlorobenzhydryl)-4-(m-methylbenzyl)piperazine Synonym
- Sabari Synonym
- Suprimal Synonym
- Ravelon Synonym
- Vomisseis Synonym
- (±)-Meclizine Synonym
- NSC 169189 Synonym
- 1-[(4-Chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.96 g/mol | CAS Common Chemistry |
| 390.9580000000002 g/mol | RDKit | |
| 390.958 g/mol | RDKit | |
| 390.955 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)C(C=2C=CC=CC2)N3CCN(CC=4C=CC=C(C4)C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCJYIGYOJCODJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Meclizine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 5.555620000000006 | RDKit |
| 5.5556 | RDKit | |
| 5.65 | chempirical lib | |
| Molar Refractivity | 117.76600000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| Exact Mass | 390.186276544 g/mol | RDKit |
| Boiling Point | 230 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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 = 390.96 g/mol. Edit any field — others recompute live.
