1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine

C15H21BrN2S — CID 79108463

IUPAC1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
SMILESCCCC(NCC)c1ccn(Cc2ccc(Br)s2)c1
InChIInChI=1S/C15H21BrN2S/c1-3-5-14(17-4-2)12-8-9-18(10-12)11-13-6-7-15(16)19-13/h6-10,14,17H,3-5,11H2,1-2H3
InChIKeyBVXUGIUCFBBIIE-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.81
Rot. Bonds7

About 1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine

1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine (PubChem CID 79108463) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
PubChem CID79108463
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
SMILESCCCC(NCC)c1ccn(Cc2ccc(Br)s2)c1
InChIInChI=1S/C15H21BrN2S/c1-3-5-14(17-4-2)12-8-9-18(10-12)11-13-6-7-15(16)19-13/h6-10,14,17H,3-5,11H2,1-2H3
InChIKeyBVXUGIUCFBBIIE-UHFFFAOYSA-N
XLogP4.81
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
The IUPAC name of 1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine (CID 79108463) is 1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine.
What is the SMILES notation for 1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
The canonical SMILES for 1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine is CCCC(NCC)c1ccn(Cc2ccc(Br)s2)c1.
What is the InChIKey of 1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
The InChIKey is BVXUGIUCFBBIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-3-5-14(17-4-2)12-8-9-18(10-12)11-13-6-7-15(16)19-13/h6-10,14,17H,3-5,11H2,1-2H3.
What are the key properties of 1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine has a molecular weight of 341.32 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine is sourced from PubChem (CID 79108463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).