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Molecule
(±)-Dropropizine
CAS: 17692-31-8 · C13H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17692-31-8
- Molecular Formula
- C13H20N2O2
- Molecular Mass
- 236.32 g/mol
Identifiers
CAS Registry Number
17692-31-8
SMILES
OCC(O)CN1CCN(c2ccccc2)CC1
InChI Key
PTVWPYVOOKLBCG-UHFFFAOYSA-N
InChI
InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
Names and Synonyms
- (±)-Dropropizine Synonym
- 1,2-Propanediol, 3-(4-phenyl-1-piperazinyl)- Synonym
- 3-(4-Phenyl-1-piperazinyl)-1,2-propanediol Synonym
- Dropropizine Synonym
- Dopropizin Synonym
- Larylin Synonym
- Catabex Synonym
- Katril Synonym
- Ribex Synonym
- Tussilex Synonym
- U.C.B. 1967 Synonym
- Ditustat Synonym
- (±)-Dropropizine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.32 g/mol | CAS Common Chemistry |
| 236.31500000000003 g/mol | RDKit | |
| 236.315 g/mol | RDKit | |
| Canonical SMILES | OCC(O)CN1CCN(C=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PTVWPYVOOKLBCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | (±)-Dropropizine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.940000000000005 Ų | RDKit |
| 46.94 Ų | RDKit | |
| 46.48 Ų | chempirical lib | |
| LogP | 0.16179999999999972 | RDKit |
| 0.1618 | RDKit | |
| Molar Refractivity | 68.18760000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 236.15247788 g/mol | RDKit |
| Boiling Point | 205 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 236.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20N2O2.
