1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one

C13H14BrNO2 — CID 170859266

IUPAC1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C13H14BrNO2/c1-15(2)6-5-11(16)13-8-9-7-10(14)3-4-12(9)17-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyRHFHQOULTMTNCK-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.33
Rot. Bonds4

About 1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one

1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one (PubChem CID 170859266) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one
PubChem CID170859266
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C13H14BrNO2/c1-15(2)6-5-11(16)13-8-9-7-10(14)3-4-12(9)17-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyRHFHQOULTMTNCK-UHFFFAOYSA-N
XLogP3.33
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one (CID 170859266) is 1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one?
The InChIKey is RHFHQOULTMTNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-15(2)6-5-11(16)13-8-9-7-10(14)3-4-12(9)17-13/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one?
1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one has a molecular weight of 296.16 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 170859266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).