3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine

C12H20BrNS — CID 79990859

IUPAC3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1cc(C)c(Br)s1
InChIInChI=1S/C12H20BrNS/c1-5-14-7-6-12(3,4)10-8-9(2)11(13)15-10/h8,14H,5-7H2,1-4H3
InChIKeyXRPHOWGGNQRANY-UHFFFAOYSA-N
MW290.27 g/mol
LogP4.10
Rot. Bonds5

About 3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine

3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine (PubChem CID 79990859) has the molecular formula C12H20BrNS and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine
PubChem CID79990859
Molecular FormulaC12H20BrNS
Molecular Weight290.27 g/mol
Exact Mass289.05
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1cc(C)c(Br)s1
InChIInChI=1S/C12H20BrNS/c1-5-14-7-6-12(3,4)10-8-9(2)11(13)15-10/h8,14H,5-7H2,1-4H3
InChIKeyXRPHOWGGNQRANY-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine (CID 79990859) is 3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine is CCNCCC(C)(C)c1cc(C)c(Br)s1.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine?
The InChIKey is XRPHOWGGNQRANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNS/c1-5-14-7-6-12(3,4)10-8-9(2)11(13)15-10/h8,14H,5-7H2,1-4H3.
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine?
3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine has a molecular weight of 290.27 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 79990859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).