3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine

C13H16BrNS — CID 81146769

IUPAC3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine
SMILESCC(C)(CCN)c1csc2c(Br)cccc12
InChIInChI=1S/C13H16BrNS/c1-13(2,6-7-15)10-8-16-12-9(10)4-3-5-11(12)14/h3-5,8H,6-7,15H2,1-2H3
InChIKeyJJGGORIMHBWSMV-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.29
Rot. Bonds3

About 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine

3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine (PubChem CID 81146769) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine
PubChem CID81146769
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC Name3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine
SMILESCC(C)(CCN)c1csc2c(Br)cccc12
InChIInChI=1S/C13H16BrNS/c1-13(2,6-7-15)10-8-16-12-9(10)4-3-5-11(12)14/h3-5,8H,6-7,15H2,1-2H3
InChIKeyJJGGORIMHBWSMV-UHFFFAOYSA-N
XLogP4.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine?
The IUPAC name of 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine (CID 81146769) is 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine?
The canonical SMILES for 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine is CC(C)(CCN)c1csc2c(Br)cccc12.
What is the InChIKey of 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine?
The InChIKey is JJGGORIMHBWSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c1-13(2,6-7-15)10-8-16-12-9(10)4-3-5-11(12)14/h3-5,8H,6-7,15H2,1-2H3.
What are the key properties of 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine?
3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine has a molecular weight of 298.25 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 81146769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).