6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine

C14H14BrN3O — CID 106895049

IUPAC6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
SMILESBrc1ccc2c(c1)C(NCc1cccnn1)CCO2
InChIInChI=1S/C14H14BrN3O/c15-10-3-4-14-12(8-10)13(5-7-19-14)16-9-11-2-1-6-17-18-11/h1-4,6,8,13,16H,5,7,9H2
InChIKeyXPPFKMVTMLMIMR-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.85
Rot. Bonds3

About 6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine

6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 106895049) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID106895049
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
SMILESBrc1ccc2c(c1)C(NCc1cccnn1)CCO2
InChIInChI=1S/C14H14BrN3O/c15-10-3-4-14-12(8-10)13(5-7-19-14)16-9-11-2-1-6-17-18-11/h1-4,6,8,13,16H,5,7,9H2
InChIKeyXPPFKMVTMLMIMR-UHFFFAOYSA-N
XLogP2.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine (CID 106895049) is 6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine is Brc1ccc2c(c1)C(NCc1cccnn1)CCO2.
What is the InChIKey of 6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is XPPFKMVTMLMIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-10-3-4-14-12(8-10)13(5-7-19-14)16-9-11-2-1-6-17-18-11/h1-4,6,8,13,16H,5,7,9H2.
What are the key properties of 6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine?
6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 320.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 106895049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).