1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine

C15H26BrN3S — CID 114537167

IUPAC1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
SMILESCCC(N)C(c1cc(Br)cs1)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C15H26BrN3S/c1-5-13(17)15(14-6-12(16)9-20-14)19-7-10(2)18(4)11(3)8-19/h6,9-11,13,15H,5,7-8,17H2,1-4H3
InChIKeyHCCWVMPFRRUJBI-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.31
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine

1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine (PubChem CID 114537167) has the molecular formula C15H26BrN3S and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
PubChem CID114537167
Molecular FormulaC15H26BrN3S
Molecular Weight360.37 g/mol
Exact Mass359.10
IUPAC Name1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
SMILESCCC(N)C(c1cc(Br)cs1)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C15H26BrN3S/c1-5-13(17)15(14-6-12(16)9-20-14)19-7-10(2)18(4)11(3)8-19/h6,9-11,13,15H,5,7-8,17H2,1-4H3
InChIKeyHCCWVMPFRRUJBI-UHFFFAOYSA-N
XLogP3.31
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine (CID 114537167) is 1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine is CCC(N)C(c1cc(Br)cs1)N1CC(C)N(C)C(C)C1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine?
The InChIKey is HCCWVMPFRRUJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3S/c1-5-13(17)15(14-6-12(16)9-20-14)19-7-10(2)18(4)11(3)8-19/h6,9-11,13,15H,5,7-8,17H2,1-4H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine?
1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine has a molecular weight of 360.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine is sourced from PubChem (CID 114537167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).