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Molecule
Amodiaquine
CAS: 86-42-0 · C20H22ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-42-0
- Molecular Formula
- C20H22ClN3O
- Molecular Mass
- 355.87 g/mol
Identifiers
CAS Registry Number
86-42-0
SMILES
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChI Key
OVCDSSHSILBFBN-UHFFFAOYSA-N
InChI
InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
Names and Synonyms
- Amodiaquine Common Name
- Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]- Synonym
- o-Cresol, 4-[(7-chloro-4-quinolyl)amino]-α-(diethylamino)- Synonym
- 4-[(7-Chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]phenol Synonym
- Amodiaquin Synonym
- Amodiaquine Synonym
- CAM-AQ 1 Synonym
- Camoquin Synonym
- Camoquinal Synonym
- 7-Chloro-4-(3-diethylaminomethyl-4-hydroxyanilino)quinoline Synonym
- Flavoquine Synonym
- Miaquin Synonym
- Quinoline, 7-chloro-4-[[3-[(diethylamino)methyl]-4-hydroxyphenyl]amino]- Synonym
- SN 10,751 Synonym
- CAM-AQI Synonym
- Camochin Synonym
- Camoquine Synonym
- SN 10751 Synonym
- NSC 13453 Synonym
- Sunoquine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.87 g/mol | CAS Common Chemistry |
| 355.8690000000001 g/mol | RDKit | |
| 355.869 g/mol | RDKit | |
| 355.866 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2C(=NC=CC2NC3=CC=C(O)C(=C3)CN(CC)CC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=OVCDSSHSILBFBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C (decomp) | CAS Common Chemistry |
| Name | Amodiaquine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 48.39 Ų | RDKit |
| 47.63 Ų | chempirical lib | |
| LogP | 5.179200000000004 | RDKit |
| 5.1792 | RDKit | |
| Molar Refractivity | 104.76750000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 355.1451400039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 355.87 g/mol. Edit any field — others recompute live.
