1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine

C15H25BrN2S — CID 79602860

IUPAC1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine
SMILESCCNC(c1cscc1Br)C(C)(CC)N1CCCC1
InChIInChI=1S/C15H25BrN2S/c1-4-15(3,18-8-6-7-9-18)14(17-5-2)12-10-19-11-13(12)16/h10-11,14,17H,4-9H2,1-3H3
InChIKeySDFWWHABWOAQGB-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.43
Rot. Bonds6

About 1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine

1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine (PubChem CID 79602860) has the molecular formula C15H25BrN2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine
PubChem CID79602860
Molecular FormulaC15H25BrN2S
Molecular Weight345.35 g/mol
Exact Mass344.09
IUPAC Name1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine
SMILESCCNC(c1cscc1Br)C(C)(CC)N1CCCC1
InChIInChI=1S/C15H25BrN2S/c1-4-15(3,18-8-6-7-9-18)14(17-5-2)12-10-19-11-13(12)16/h10-11,14,17H,4-9H2,1-3H3
InChIKeySDFWWHABWOAQGB-UHFFFAOYSA-N
XLogP4.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The IUPAC name of 1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine (CID 79602860) is 1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine is CCNC(c1cscc1Br)C(C)(CC)N1CCCC1.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The InChIKey is SDFWWHABWOAQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2S/c1-4-15(3,18-8-6-7-9-18)14(17-5-2)12-10-19-11-13(12)16/h10-11,14,17H,4-9H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine?
1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine has a molecular weight of 345.35 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-N-ethyl-2-methyl-2-pyrrolidin-1-ylbutan-1-amine is sourced from PubChem (CID 79602860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).