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Molecule
Amodiaquine Hydrochloride
CAS: 69-44-3 · C20H24Cl3N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69-44-3
- Molecular Formula
- C20H24Cl3N3O
- Molecular Mass
- 428.79 g/mol
Identifiers
CAS Registry Number
69-44-3
SMILES
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl
InChI Key
ROEBJVHPINPMKL-UHFFFAOYSA-N
InChI
InChI=1S/C20H22ClN3O.2ClH/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);2*1H
Names and Synonyms
- Amodiaquine Hydrochloride Common Name
- Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-, hydrochloride (1:2) Synonym
- o-Cresol, 4-[(7-chloro-4-quinolyl)amino]-α-(diethylamino)-, dihydrochloride Synonym
- Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-, dihydrochloride Synonym
- Amodiaquine dihydrochloride Synonym
- Camoquin hydrochloride Synonym
- 7-Chloro-4-(3′-diethylaminomethyl-4′-hydroxyanilino)quinoline dihydrochloride Synonym
- 4-(7-Chloro-4-quinolylamino)-α-(diethylamino)-o-cresol dihydrochloride Synonym
- Amodiaquine hydrochloride Synonym
- Amodiaquin dihydrochloride Synonym
- Basoquine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.79 g/mol | CAS Common Chemistry |
| 428.7910000000001 g/mol | RDKit | |
| 428.791 g/mol | RDKit | |
| 428.782 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC=2C(=NC=CC2NC3=CC=C(O)C(=C3)CN(CC)CC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22ClN3O.2ClH/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);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=ROEBJVHPINPMKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amodiaquine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 6.0228000000000055 | RDKit |
| 6.0228 | RDKit | |
| Molar Refractivity | 119.26350000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 427.0984954279999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 428.79 g/mol. Edit any field — others recompute live.
