4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol

C20H20ClF2N3O — CID 10249914

IUPAC4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol
SMILESCCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)c(F)c(F)c1O
InChIInChI=1S/C20H20ClF2N3O/c1-3-26(4-2)11-12-9-17(18(22)19(23)20(12)27)25-15-7-8-24-16-10-13(21)5-6-14(15)16/h5-10,27H,3-4,11H2,1-2H3,(H,24,25)
InChIKeyRAPIMOUJVAFMOT-UHFFFAOYSA-N
MW391.85 g/mol
LogP5.46
Rot. Bonds6

About 4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol

4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol (PubChem CID 10249914) has the molecular formula C20H20ClF2N3O and a molecular weight of 391.85 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol
PubChem CID10249914
Molecular FormulaC20H20ClF2N3O
Molecular Weight391.85 g/mol
Exact Mass391.13
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol
SMILESCCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)c(F)c(F)c1O
InChIInChI=1S/C20H20ClF2N3O/c1-3-26(4-2)11-12-9-17(18(22)19(23)20(12)27)25-15-7-8-24-16-10-13(21)5-6-14(15)16/h5-10,27H,3-4,11H2,1-2H3,(H,24,25)
InChIKeyRAPIMOUJVAFMOT-UHFFFAOYSA-N
XLogP5.46
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 55.46
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]-6-(diethylaminomethyl)-2,3-difluorophenol?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol (CID 10249914) is 4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol is CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)c(F)c(F)c1O.
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol?
The InChIKey is RAPIMOUJVAFMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O/c1-3-26(4-2)11-12-9-17(18(22)19(23)20(12)27)25-15-7-8-24-16-10-13(21)5-6-14(15)16/h5-10,27H,3-4,11H2,1-2H3,(H,24,25).
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol?
4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)-2,3-difluorophenol has a molecular weight of 391.85 g/mol, XLogP of 5.46, 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]-6-(diethylaminomethyl)-2,3-difluorophenol is sourced from PubChem (CID 10249914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).