1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine

C13H21BrN2S — CID 64833095

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine
SMILESCCC(C)C1CN(Cc2sccc2Br)CCN1
InChIInChI=1S/C13H21BrN2S/c1-3-10(2)12-8-16(6-5-15-12)9-13-11(14)4-7-17-13/h4,7,10,12,15H,3,5-6,8-9H2,1-2H3
InChIKeyABSILUMHMCZOLX-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.33
Rot. Bonds4

About 1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine

1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine (PubChem CID 64833095) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine
PubChem CID64833095
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine
SMILESCCC(C)C1CN(Cc2sccc2Br)CCN1
InChIInChI=1S/C13H21BrN2S/c1-3-10(2)12-8-16(6-5-15-12)9-13-11(14)4-7-17-13/h4,7,10,12,15H,3,5-6,8-9H2,1-2H3
InChIKeyABSILUMHMCZOLX-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine (CID 64833095) is 1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine is CCC(C)C1CN(Cc2sccc2Br)CCN1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine?
The InChIKey is ABSILUMHMCZOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-3-10(2)12-8-16(6-5-15-12)9-13-11(14)4-7-17-13/h4,7,10,12,15H,3,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine?
1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine has a molecular weight of 317.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine is sourced from PubChem (CID 64833095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).