2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine

C13H22BrN3S — CID 115380278

IUPAC2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine
SMILESCCCN1CCN(C(CN)c2sccc2Br)CC1
InChIInChI=1S/C13H22BrN3S/c1-2-4-16-5-7-17(8-6-16)12(10-15)13-11(14)3-9-18-13/h3,9,12H,2,4-8,10,15H2,1H3
InChIKeyOSXPOPQUUOTOKV-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.54
Rot. Bonds5

About 2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine

2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine (PubChem CID 115380278) has the molecular formula C13H22BrN3S and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine
PubChem CID115380278
Molecular FormulaC13H22BrN3S
Molecular Weight332.31 g/mol
Exact Mass331.07
IUPAC Name2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine
SMILESCCCN1CCN(C(CN)c2sccc2Br)CC1
InChIInChI=1S/C13H22BrN3S/c1-2-4-16-5-7-17(8-6-16)12(10-15)13-11(14)3-9-18-13/h3,9,12H,2,4-8,10,15H2,1H3
InChIKeyOSXPOPQUUOTOKV-UHFFFAOYSA-N
XLogP2.54
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine (CID 115380278) is 2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine is CCCN1CCN(C(CN)c2sccc2Br)CC1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine?
The InChIKey is OSXPOPQUUOTOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S/c1-2-4-16-5-7-17(8-6-16)12(10-15)13-11(14)3-9-18-13/h3,9,12H,2,4-8,10,15H2,1H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine?
2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine has a molecular weight of 332.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 115380278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).