3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine

C11H18BrNS — CID 102838797

IUPAC3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine
SMILESCNCCC(C)(C)c1cc(Br)c(C)s1
InChIInChI=1S/C11H18BrNS/c1-8-9(12)7-10(14-8)11(2,3)5-6-13-4/h7,13H,5-6H2,1-4H3
InChIKeyURFMVRBRQIVQAM-UHFFFAOYSA-N
MW276.24 g/mol
LogP3.71
Rot. Bonds4

About 3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine

3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine (PubChem CID 102838797) has the molecular formula C11H18BrNS and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine
PubChem CID102838797
Molecular FormulaC11H18BrNS
Molecular Weight276.24 g/mol
Exact Mass275.03
IUPAC Name3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine
SMILESCNCCC(C)(C)c1cc(Br)c(C)s1
InChIInChI=1S/C11H18BrNS/c1-8-9(12)7-10(14-8)11(2,3)5-6-13-4/h7,13H,5-6H2,1-4H3
InChIKeyURFMVRBRQIVQAM-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine?
The IUPAC name of 3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine (CID 102838797) is 3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine?
The canonical SMILES for 3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine is CNCCC(C)(C)c1cc(Br)c(C)s1.
What is the InChIKey of 3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine?
The InChIKey is URFMVRBRQIVQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNS/c1-8-9(12)7-10(14-8)11(2,3)5-6-13-4/h7,13H,5-6H2,1-4H3.
What are the key properties of 3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine?
3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine has a molecular weight of 276.24 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 102838797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).