2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol

C22H25ClFN3O — CID 11847271

IUPAC2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc(F)c1O
InChIInChI=1S/C22H25ClFN3O/c1-2-12-27(15-16-5-3-6-19(24)22(16)28)13-4-10-25-20-9-11-26-21-14-17(23)7-8-18(20)21/h3,5-9,11,14,28H,2,4,10,12-13,15H2,1H3,(H,25,26)
InChIKeyRNQUMLSINFCQSA-UHFFFAOYSA-N
MW401.91 g/mol
LogP5.45
Rot. Bonds9

About 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol

2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol (PubChem CID 11847271) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol
PubChem CID11847271
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc(F)c1O
InChIInChI=1S/C22H25ClFN3O/c1-2-12-27(15-16-5-3-6-19(24)22(16)28)13-4-10-25-20-9-11-26-21-14-17(23)7-8-18(20)21/h3,5-9,11,14,28H,2,4,10,12-13,15H2,1H3,(H,25,26)
InChIKeyRNQUMLSINFCQSA-UHFFFAOYSA-N
XLogP5.45
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.91
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol?
The IUPAC name of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol (CID 11847271) is 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol.
What is the SMILES notation for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol?
The canonical SMILES for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol is CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc(F)c1O.
What is the InChIKey of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol?
The InChIKey is RNQUMLSINFCQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c1-2-12-27(15-16-5-3-6-19(24)22(16)28)13-4-10-25-20-9-11-26-21-14-17(23)7-8-18(20)21/h3,5-9,11,14,28H,2,4,10,12-13,15H2,1H3,(H,25,26).
What are the key properties of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol?
2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol has a molecular weight of 401.91 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-fluorophenol is sourced from PubChem (CID 11847271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).