2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one

C11H16BrNOS — CID 116603910

IUPAC2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one
SMILESCCC(CC)(CN)C(=O)c1cscc1Br
InChIInChI=1S/C11H16BrNOS/c1-3-11(4-2,7-13)10(14)8-5-15-6-9(8)12/h5-6H,3-4,7,13H2,1-2H3
InChIKeyHRLRAHIGJPDZRO-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.46
Rot. Bonds5

About 2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one

2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one (PubChem CID 116603910) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one
PubChem CID116603910
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one
SMILESCCC(CC)(CN)C(=O)c1cscc1Br
InChIInChI=1S/C11H16BrNOS/c1-3-11(4-2,7-13)10(14)8-5-15-6-9(8)12/h5-6H,3-4,7,13H2,1-2H3
InChIKeyHRLRAHIGJPDZRO-UHFFFAOYSA-N
XLogP3.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one (CID 116603910) is 2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one is CCC(CC)(CN)C(=O)c1cscc1Br.
What is the InChIKey of 2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one?
The InChIKey is HRLRAHIGJPDZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-3-11(4-2,7-13)10(14)8-5-15-6-9(8)12/h5-6H,3-4,7,13H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one?
2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one has a molecular weight of 290.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one is sourced from PubChem (CID 116603910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).