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

C10H16BrNS — CID 102838799

IUPAC3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine
SMILESCc1sc(C(C)(C)CCN)cc1Br
InChIInChI=1S/C10H16BrNS/c1-7-8(11)6-9(13-7)10(2,3)4-5-12/h6H,4-5,12H2,1-3H3
InChIKeyXOQUEJOJHRFOKT-UHFFFAOYSA-N
MW262.22 g/mol
LogP3.45
Rot. Bonds3

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

3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine (PubChem CID 102838799) has the molecular formula C10H16BrNS and a molecular weight of 262.22 g/mol. Its IUPAC name is 3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine
PubChem CID102838799
Molecular FormulaC10H16BrNS
Molecular Weight262.22 g/mol
Exact Mass261.02
IUPAC Name3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine
SMILESCc1sc(C(C)(C)CCN)cc1Br
InChIInChI=1S/C10H16BrNS/c1-7-8(11)6-9(13-7)10(2,3)4-5-12/h6H,4-5,12H2,1-3H3
InChIKeyXOQUEJOJHRFOKT-UHFFFAOYSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine
CID 102838797
3-bromo-5-(4-bromo-2-methylbutan-2-yl)-2-methylthiophene
CID 102838828
3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 80534974
3-methyl-3-(2,4,5-trimethylphenyl)butan-1-amine
CID 80502709
3-(3-bromothiophen-2-yl)-3-methylbutan-1-amine
CID 80537311
3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 102838807
3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine
CID 79990859
1-(4-bromo-5-methylthiophen-2-yl)-3,3-dimethylbutan-1-amine
CID 102827056
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine
CID 106328072
3-methyl-3-(1,2-thiazol-5-yl)butan-1-amine
CID 131002486
(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine
CID 102844441
1-(4-bromo-5-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine
CID 102827298

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine?
The IUPAC name of 3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine (CID 102838799) is 3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for 3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine is Cc1sc(C(C)(C)CCN)cc1Br.
What is the InChIKey of 3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine?
The InChIKey is XOQUEJOJHRFOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNS/c1-7-8(11)6-9(13-7)10(2,3)4-5-12/h6H,4-5,12H2,1-3H3.
What are the key properties of 3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine?
3-(4-bromo-5-methylthiophen-2-yl)-3-methylbutan-1-amine has a molecular weight of 262.22 g/mol, XLogP of 3.45, 3 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)-3-methylbutan-1-amine is sourced from PubChem (CID 102838799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).