2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine

C20H20FN3 — CID 67246804

IUPAC2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
SMILESNc1cc(-c2ccc(F)c(CN3CCCC3)c2)nc2ccccc12
InChIInChI=1S/C20H20FN3/c21-17-8-7-14(11-15(17)13-24-9-3-4-10-24)20-12-18(22)16-5-1-2-6-19(16)23-20/h1-2,5-8,11-12H,3-4,9-10,13H2,(H2,22,23)
InChIKeySXNUEDRPKNMTID-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.22
Rot. Bonds3

About 2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine

2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine (PubChem CID 67246804) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
PubChem CID67246804
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
SMILESNc1cc(-c2ccc(F)c(CN3CCCC3)c2)nc2ccccc12
InChIInChI=1S/C20H20FN3/c21-17-8-7-14(11-15(17)13-24-9-3-4-10-24)20-12-18(22)16-5-1-2-6-19(16)23-20/h1-2,5-8,11-12H,3-4,9-10,13H2,(H2,22,23)
InChIKeySXNUEDRPKNMTID-UHFFFAOYSA-N
XLogP4.22
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine?
The IUPAC name of 2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine (CID 67246804) is 2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine.
What is the SMILES notation for 2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine?
The canonical SMILES for 2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine is Nc1cc(-c2ccc(F)c(CN3CCCC3)c2)nc2ccccc12.
What is the InChIKey of 2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine?
The InChIKey is SXNUEDRPKNMTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3/c21-17-8-7-14(11-15(17)13-24-9-3-4-10-24)20-12-18(22)16-5-1-2-6-19(16)23-20/h1-2,5-8,11-12H,3-4,9-10,13H2,(H2,22,23).
What are the key properties of 2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine?
2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine has a molecular weight of 321.40 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine is sourced from PubChem (CID 67246804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).