1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one

C13H20BrNO2S — CID 46231947

IUPAC1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one
SMILESCCCCN(CCO)CCC(=O)c1ccc(Br)s1
InChIInChI=1S/C13H20BrNO2S/c1-2-3-7-15(9-10-16)8-6-11(17)12-4-5-13(14)18-12/h4-5,16H,2-3,6-10H2,1H3
InChIKeyUGLJMTIHLXTWOP-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.18
Rot. Bonds9

About 1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one

1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one (PubChem CID 46231947) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one
PubChem CID46231947
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one
SMILESCCCCN(CCO)CCC(=O)c1ccc(Br)s1
InChIInChI=1S/C13H20BrNO2S/c1-2-3-7-15(9-10-16)8-6-11(17)12-4-5-13(14)18-12/h4-5,16H,2-3,6-10H2,1H3
InChIKeyUGLJMTIHLXTWOP-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one (CID 46231947) is 1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one is CCCCN(CCO)CCC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one?
The InChIKey is UGLJMTIHLXTWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-2-3-7-15(9-10-16)8-6-11(17)12-4-5-13(14)18-12/h4-5,16H,2-3,6-10H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one?
1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one has a molecular weight of 334.28 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one is sourced from PubChem (CID 46231947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).