5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol

C20H22ClN3O — CID 2166

IUPAC5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol
SMILESCCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
InChIInChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyQGFYFOHMBDMGBZ-UHFFFAOYSA-N
MW355.90 g/mol
LogP2.60
Rot. Bonds6

About 5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol

5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol (PubChem CID 2166) has the molecular formula C20H22ClN3O and a molecular weight of 355.90 g/mol. Its IUPAC name is 5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol.

Molecular Properties

Compound Name5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol
PubChem CID2166
Molecular FormulaC20H22ClN3O
Molecular Weight355.90 g/mol
Exact Mass355.15
IUPAC Name5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol
SMILESCCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
InChIInChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyQGFYFOHMBDMGBZ-UHFFFAOYSA-N
XLogP2.60
TPSA48.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity406

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.90
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Amodiaquine
CID 2165
Amodiaquine Hydrochloride
CID 64646
Desethylamodiaquine
CID 122068
Amopyroquine
CID 25194
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
4-Methyl-3-{[6-(pyridin-3-yl)quinolin-4-yl]amino}phenol
CID 25023830

Frequently Asked Questions

What is the IUPAC name of 5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol?
The IUPAC name of 5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol (CID 2166) is 5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol.
What is the SMILES notation for 5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol?
The canonical SMILES for 5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol is CCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.
What is the InChIKey of 5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol?
The InChIKey is QGFYFOHMBDMGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23).
What are the key properties of 5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol?
5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol has a molecular weight of 355.90 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol is sourced from PubChem (CID 2166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).