4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride

C20H24Cl3N3O — CID 6246

IUPAC4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride
SMILESCCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl
InChIInChI=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
InChIKeyROEBJVHPINPMKL-UHFFFAOYSA-N
MW428.79 g/mol
LogP6.02
Rot. Bonds6

About 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride

4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride (PubChem CID 6246) has the molecular formula C20H24Cl3N3O and a molecular weight of 428.79 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride
PubChem CID6246
Molecular FormulaC20H24Cl3N3O
Molecular Weight428.79 g/mol
Exact Mass427.10
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride
SMILESCCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl
InChIInChI=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
InChIKeyROEBJVHPINPMKL-UHFFFAOYSA-N
XLogP6.02
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride (CID 6246) is 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride is CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride?
The InChIKey is ROEBJVHPINPMKL-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride?
4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride has a molecular weight of 428.79 g/mol, XLogP of 6.02, 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)amino]-2-(diethylaminomethyl)phenol;dihydrochloride is sourced from PubChem (CID 6246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).