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(±)-Desethylchloroquine
CAS: 1476-52-4 | C16H22ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1476-52-4
Molecular Formula:
C16H22ClN3
Molecular Mass:
291.83 g/mol
Names and Synonyms:
(±)-Desethylchloroquine
1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1-ethyl-
Quinoline, 7-chloro-4-[[4-(ethylamino)-1-methylbutyl]amino]-
N4-(7-Chloro-4-quinolinyl)-N1-ethyl-1,4-pentanediamine
Chloroquine, deethyl-
Deethylchloroquine
N-Deethylchloroquine
4-[[1-Methyl-4-((ethylamino)butyl]amino)]-7-chloroquinoline
Desethylchloroquine
WR 29623
Monodesethylchloroquine
7-Chloro-4-(4-N-ethylamino-1-methylbutylamino)quinoline
Monodeethylchloroquine
(±)-Desethylchloroquine
NSC 13254
1,4-Pentanediamine N4-(7-chloro-4-quinolinyl)-N1-ethyl-
Identifiers:
SMILES:
CCNCCCC(C)Nc1ccnc2cc(Cl)ccc12
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)
Key Properties
Boiling Point
173-175 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
100-102 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.83 g/mol | CAS Common Chemistry |
| 291.826 g/mol | RDKit | |
| 291.15022538399995 g/mol | RDKit | |
| Boiling Point | 173-175 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| 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 |
| LogP | 4.078300000000003 | RDKit |
| Molar Refractivity | 87.61540000000004 | RDKit |
