4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol

C20H21ClFN3O — CID 10044903

IUPAC4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol
SMILESCCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(F)c1O
InChIInChI=1S/C20H21ClFN3O/c1-3-25(4-2)12-13-9-15(11-17(22)20(13)26)24-18-7-8-23-19-10-14(21)5-6-16(18)19/h5-11,26H,3-4,12H2,1-2H3,(H,23,24)
InChIKeyAHDVSHLQKVCXLN-UHFFFAOYSA-N
MW373.86 g/mol
LogP5.32
Rot. Bonds6

About 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol

4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol (PubChem CID 10044903) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol
PubChem CID10044903
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol
SMILESCCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(F)c1O
InChIInChI=1S/C20H21ClFN3O/c1-3-25(4-2)12-13-9-15(11-17(22)20(13)26)24-18-7-8-23-19-10-14(21)5-6-16(18)19/h5-11,26H,3-4,12H2,1-2H3,(H,23,24)
InChIKeyAHDVSHLQKVCXLN-UHFFFAOYSA-N
XLogP5.32
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.32
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)-6-fluorophenol?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol (CID 10044903) is 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol is CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(F)c1O.
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol?
The InChIKey is AHDVSHLQKVCXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-3-25(4-2)12-13-9-15(11-17(22)20(13)26)24-18-7-8-23-19-10-14(21)5-6-16(18)19/h5-11,26H,3-4,12H2,1-2H3,(H,23,24).
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol?
4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-fluorophenol has a molecular weight of 373.86 g/mol, XLogP of 5.32, 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)-6-fluorophenol is sourced from PubChem (CID 10044903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).