2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine

C12H20BrN3S — CID 114086348

IUPAC2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine
SMILESCC1CN(C)CCN1C(CN)c1cc(Br)cs1
InChIInChI=1S/C12H20BrN3S/c1-9-7-15(2)3-4-16(9)11(6-14)12-5-10(13)8-17-12/h5,8-9,11H,3-4,6-7,14H2,1-2H3
InChIKeyHMSOXIHVMGPVGR-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.15
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine

2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine (PubChem CID 114086348) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine
PubChem CID114086348
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC Name2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine
SMILESCC1CN(C)CCN1C(CN)c1cc(Br)cs1
InChIInChI=1S/C12H20BrN3S/c1-9-7-15(2)3-4-16(9)11(6-14)12-5-10(13)8-17-12/h5,8-9,11H,3-4,6-7,14H2,1-2H3
InChIKeyHMSOXIHVMGPVGR-UHFFFAOYSA-N
XLogP2.15
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromothiophen-2-yl)-2-(2-methylpiperidin-1-yl)ethanamine
CID 43123628
2-(4-bromothiophen-2-yl)-2-(3-methylmorpholin-4-yl)ethanamine
CID 43541933
2-(4-bromothiophen-2-yl)-2-(3-methylpiperidin-1-yl)ethanamine
CID 43123632
2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine
CID 79175202
2-(4-bromothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)ethanamine
CID 43123646
1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
CID 62545505
2-(4-chlorothiophen-2-yl)-2-(3-methylthiomorpholin-4-yl)ethanamine
CID 79426741
2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine
CID 83979242
1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 107354247
2-(2,4-dimethylpiperazin-1-yl)-2-(4-methoxy-3-propoxyphenyl)ethanamine
CID 83979522
2-(2,4-dimethylpiperazin-1-yl)-2-(3-ethoxy-4-propoxyphenyl)ethanamine
CID 83979135
1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
CID 114537167

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine (CID 114086348) is 2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine is CC1CN(C)CCN1C(CN)c1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine?
The InChIKey is HMSOXIHVMGPVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-9-7-15(2)3-4-16(9)11(6-14)12-5-10(13)8-17-12/h5,8-9,11H,3-4,6-7,14H2,1-2H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine?
2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine has a molecular weight of 318.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 114086348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).