1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine

C13H19BrN2S — CID 62273179

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine
SMILESBrc1ccc(CN2CCCC2C2CCCN2)s1
InChIInChI=1S/C13H19BrN2S/c14-13-6-5-10(17-13)9-16-8-2-4-12(16)11-3-1-7-15-11/h5-6,11-12,15H,1-4,7-9H2
InChIKeyAFXZQUDUMHHPRB-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.23
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine

1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine (PubChem CID 62273179) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine
PubChem CID62273179
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine
SMILESBrc1ccc(CN2CCCC2C2CCCN2)s1
InChIInChI=1S/C13H19BrN2S/c14-13-6-5-10(17-13)9-16-8-2-4-12(16)11-3-1-7-15-11/h5-6,11-12,15H,1-4,7-9H2
InChIKeyAFXZQUDUMHHPRB-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine (CID 62273179) is 1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine is Brc1ccc(CN2CCCC2C2CCCN2)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine?
The InChIKey is AFXZQUDUMHHPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c14-13-6-5-10(17-13)9-16-8-2-4-12(16)11-3-1-7-15-11/h5-6,11-12,15H,1-4,7-9H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine?
1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine has a molecular weight of 315.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine is sourced from PubChem (CID 62273179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).