2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine

C11H12BrNS — CID 84743109

IUPAC2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine
SMILESCc1c(CCN)sc2ccc(Br)cc12
InChIInChI=1S/C11H12BrNS/c1-7-9-6-8(12)2-3-11(9)14-10(7)4-5-13/h2-3,6H,4-5,13H2,1H3
InChIKeyKRUNBVODCIOZHY-UHFFFAOYSA-N
MW270.19 g/mol
LogP3.47
Rot. Bonds2

About 2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine

2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine (PubChem CID 84743109) has the molecular formula C11H12BrNS and a molecular weight of 270.19 g/mol. Its IUPAC name is 2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine
PubChem CID84743109
Molecular FormulaC11H12BrNS
Molecular Weight270.19 g/mol
Exact Mass268.99
IUPAC Name2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine
SMILESCc1c(CCN)sc2ccc(Br)cc12
InChIInChI=1S/C11H12BrNS/c1-7-9-6-8(12)2-3-11(9)14-10(7)4-5-13/h2-3,6H,4-5,13H2,1H3
InChIKeyKRUNBVODCIOZHY-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine (CID 84743109) is 2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine is Cc1c(CCN)sc2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine?
The InChIKey is KRUNBVODCIOZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNS/c1-7-9-6-8(12)2-3-11(9)14-10(7)4-5-13/h2-3,6H,4-5,13H2,1H3.
What are the key properties of 2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine?
2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine has a molecular weight of 270.19 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 84743109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).