6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine

C19H18BrN3O2 — CID 133415596

IUPAC6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine
SMILESBrc1ccc2nccc(NCc3ccnc(OC4CCOC4)c3)c2c1
InChIInChI=1S/C19H18BrN3O2/c20-14-1-2-17-16(10-14)18(4-7-21-17)23-11-13-3-6-22-19(9-13)25-15-5-8-24-12-15/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,21,23)
InChIKeyQLLFZHLCIIFNIT-UHFFFAOYSA-N
MW400.28 g/mol
LogP4.17
Rot. Bonds5

About 6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine

6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine (PubChem CID 133415596) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine
PubChem CID133415596
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine
SMILESBrc1ccc2nccc(NCc3ccnc(OC4CCOC4)c3)c2c1
InChIInChI=1S/C19H18BrN3O2/c20-14-1-2-17-16(10-14)18(4-7-21-17)23-11-13-3-6-22-19(9-13)25-15-5-8-24-12-15/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,21,23)
InChIKeyQLLFZHLCIIFNIT-UHFFFAOYSA-N
XLogP4.17
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine?
The IUPAC name of 6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine (CID 133415596) is 6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine?
The canonical SMILES for 6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine is Brc1ccc2nccc(NCc3ccnc(OC4CCOC4)c3)c2c1.
What is the InChIKey of 6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine?
The InChIKey is QLLFZHLCIIFNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c20-14-1-2-17-16(10-14)18(4-7-21-17)23-11-13-3-6-22-19(9-13)25-15-5-8-24-12-15/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,21,23).
What are the key properties of 6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine?
6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine has a molecular weight of 400.28 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]quinolin-4-amine is sourced from PubChem (CID 133415596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).