1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine

C11H17BrClNS — CID 80530973

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine
SMILESCCC(CC)C(NC)c1cc(Cl)c(Br)s1
InChIInChI=1S/C11H17BrClNS/c1-4-7(5-2)10(14-3)9-6-8(13)11(12)15-9/h6-7,10,14H,4-5H2,1-3H3
InChIKeyMEOFDFWVUMTOGU-UHFFFAOYSA-N
MW310.69 g/mol
LogP4.86
Rot. Bonds5

About 1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine

1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine (PubChem CID 80530973) has the molecular formula C11H17BrClNS and a molecular weight of 310.69 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine
PubChem CID80530973
Molecular FormulaC11H17BrClNS
Molecular Weight310.69 g/mol
Exact Mass309.00
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine
SMILESCCC(CC)C(NC)c1cc(Cl)c(Br)s1
InChIInChI=1S/C11H17BrClNS/c1-4-7(5-2)10(14-3)9-6-8(13)11(12)15-9/h6-7,10,14H,4-5H2,1-3H3
InChIKeyMEOFDFWVUMTOGU-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine (CID 80530973) is 1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine is CCC(CC)C(NC)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine?
The InChIKey is MEOFDFWVUMTOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrClNS/c1-4-7(5-2)10(14-3)9-6-8(13)11(12)15-9/h6-7,10,14H,4-5H2,1-3H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine?
1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine has a molecular weight of 310.69 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine is sourced from PubChem (CID 80530973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).