2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine

C13H21Br2N3S — CID 102839249

IUPAC2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
SMILESCCN1CCN(C(CN)c2cc(Br)c(Br)s2)CC1C
InChIInChI=1S/C13H21Br2N3S/c1-3-17-4-5-18(8-9(17)2)11(7-16)12-6-10(14)13(15)19-12/h6,9,11H,3-5,7-8,16H2,1-2H3
InChIKeyXILMJDKOXMWSKQ-UHFFFAOYSA-N
MW411.21 g/mol
LogP3.30
Rot. Bonds4

About 2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine

2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine (PubChem CID 102839249) has the molecular formula C13H21Br2N3S and a molecular weight of 411.21 g/mol. Its IUPAC name is 2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
PubChem CID102839249
Molecular FormulaC13H21Br2N3S
Molecular Weight411.21 g/mol
Exact Mass408.98
IUPAC Name2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
SMILESCCN1CCN(C(CN)c2cc(Br)c(Br)s2)CC1C
InChIInChI=1S/C13H21Br2N3S/c1-3-17-4-5-18(8-9(17)2)11(7-16)12-6-10(14)13(15)19-12/h6,9,11H,3-5,7-8,16H2,1-2H3
InChIKeyXILMJDKOXMWSKQ-UHFFFAOYSA-N
XLogP3.30
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
CID 102839252
2-(5-bromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
CID 63603804
2-(5-chlorothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
CID 63603631
2-(4-butan-2-ylpiperazin-1-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine
CID 102839099
2-(4,5-dibromothiophen-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanamine
CID 102840044
2-(4,5-dibromothiophen-2-yl)-2-piperidin-1-ylethanamine
CID 102838136
2-(4-ethyl-3-methylpiperazin-1-yl)-2-(3-fluorophenyl)ethanamine
CID 63605201
2-(4-ethyl-3-methylpiperazin-1-yl)-2-(2,4,5-trimethoxyphenyl)ethanamine
CID 83979923
2-(5-chloro-2-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
CID 114843181
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 102838072
2-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)ethanamine
CID 63605596
2-(4-bromo-5-chlorothiophen-2-yl)-2-(3-methylpiperidin-1-yl)ethanamine
CID 102838082

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine (CID 102839249) is 2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine is CCN1CCN(C(CN)c2cc(Br)c(Br)s2)CC1C.
What is the InChIKey of 2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine?
The InChIKey is XILMJDKOXMWSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2N3S/c1-3-17-4-5-18(8-9(17)2)11(7-16)12-6-10(14)13(15)19-12/h6,9,11H,3-5,7-8,16H2,1-2H3.
What are the key properties of 2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine?
2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine has a molecular weight of 411.21 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 102839249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).