4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol

C20H22ClN3O — CID 135971349

IUPAC4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol
SMILESCN(C)CCNCc1cc(-c2ccnc3cc(Cl)ccc23)ccc1O
InChIInChI=1S/C20H22ClN3O/c1-24(2)10-9-22-13-15-11-14(3-6-20(15)25)17-7-8-23-19-12-16(21)4-5-18(17)19/h3-8,11-12,22,25H,9-10,13H2,1-2H3
InChIKeyFXWBDCWMIQRRHO-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.91
Rot. Bonds6

About 4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol

4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol (PubChem CID 135971349) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol
PubChem CID135971349
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol
SMILESCN(C)CCNCc1cc(-c2ccnc3cc(Cl)ccc23)ccc1O
InChIInChI=1S/C20H22ClN3O/c1-24(2)10-9-22-13-15-11-14(3-6-20(15)25)17-7-8-23-19-12-16(21)4-5-18(17)19/h3-8,11-12,22,25H,9-10,13H2,1-2H3
InChIKeyFXWBDCWMIQRRHO-UHFFFAOYSA-N
XLogP3.91
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Amodiaquine
CID 2165
Amodiaquine Hydrochloride
CID 64646
Desethylamodiaquine
CID 122068
Amopyroquine
CID 25194
5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol
CID 2166
4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride
CID 6246
7-Chloro-4-(4-hydroxyanilino)quinoline
CID 224178
Gsk-369796
CID 10316203
Tebuquine
CID 71991
Npc488012
CID 16051921
Amodiaquine dihydrochloride dihydrate
CID 16218886
Desethyl isoquine
CID 11450263

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol?
The IUPAC name of 4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol (CID 135971349) is 4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol.
What is the SMILES notation for 4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol?
The canonical SMILES for 4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol is CN(C)CCNCc1cc(-c2ccnc3cc(Cl)ccc23)ccc1O.
What is the InChIKey of 4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol?
The InChIKey is FXWBDCWMIQRRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-24(2)10-9-22-13-15-11-14(3-6-20(15)25)17-7-8-23-19-12-16(21)4-5-18(17)19/h3-8,11-12,22,25H,9-10,13H2,1-2H3.
What are the key properties of 4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol?
4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol has a molecular weight of 355.87 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-4-yl)-2-[[2-(dimethylamino)ethylamino]methyl]phenol is sourced from PubChem (CID 135971349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).