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Molecule
(±)-Desethylchloroquine
CAS: 1476-52-4 · C16H22ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1476-52-4
- Molecular Formula
- C16H22ClN3
- Molecular Mass
- 291.83 g/mol
Identifiers
CAS Registry Number
1476-52-4
SMILES
CCNCCCC(C)Nc1ccnc2cc(Cl)ccc12
InChI Key
MCYUUUTUAAGOOT-UHFFFAOYSA-N
InChI
InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)
Names and Synonyms
- (±)-Desethylchloroquine Common Name
- 1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1-ethyl- Synonym
- Quinoline, 7-chloro-4-[[4-(ethylamino)-1-methylbutyl]amino]- Synonym
- N4-(7-Chloro-4-quinolinyl)-N1-ethyl-1,4-pentanediamine Synonym
- Chloroquine, deethyl- Synonym
- Deethylchloroquine Synonym
- N-Deethylchloroquine Synonym
- 4-[[1-Methyl-4-((ethylamino)butyl]amino)]-7-chloroquinoline Synonym
- Desethylchloroquine Synonym
- WR 29623 Synonym
- Monodesethylchloroquine Synonym
- 7-Chloro-4-(4-N-ethylamino-1-methylbutylamino)quinoline Synonym
- Monodeethylchloroquine Synonym
- (±)-Desethylchloroquine Synonym
- NSC 13254 Synonym
- 1,4-Pentanediamine N4-(7-chloro-4-quinolinyl)-N1-ethyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.83 g/mol | CAS Common Chemistry |
| 291.826 g/mol | RDKit | |
| 291.823 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2C(=NC=CC2NC(C)CCCNCC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=MCYUUUTUAAGOOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C | CAS Common Chemistry |
| Name | (±)-Desethylchloroquine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.95 Ų | RDKit |
| 36.42 Ų | chempirical lib | |
| LogP | 4.078300000000003 | RDKit |
| 4.0783 | RDKit | |
| 3.76 | chempirical lib | |
| Molar Refractivity | 87.61540000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 291.15022538399995 g/mol | RDKit |
| Boiling Point | 173-175 °C @ 0.05 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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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 = 291.83 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22ClN3.
