5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline

C13H14BrNS — CID 79995638

IUPAC5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline
SMILESCCc1ccc(-c2cc(C)c(Br)s2)cc1N
InChIInChI=1S/C13H14BrNS/c1-3-9-4-5-10(7-11(9)15)12-6-8(2)13(14)16-12/h4-7H,3,15H2,1-2H3
InChIKeyJOJCWDLXCUPKLR-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.63
Rot. Bonds2

About 5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline

5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline (PubChem CID 79995638) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline.

Molecular Properties

Compound Name5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline
PubChem CID79995638
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline
SMILESCCc1ccc(-c2cc(C)c(Br)s2)cc1N
InChIInChI=1S/C13H14BrNS/c1-3-9-4-5-10(7-11(9)15)12-6-8(2)13(14)16-12/h4-7H,3,15H2,1-2H3
InChIKeyJOJCWDLXCUPKLR-UHFFFAOYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline?
The IUPAC name of 5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline (CID 79995638) is 5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline.
What is the SMILES notation for 5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline?
The canonical SMILES for 5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline is CCc1ccc(-c2cc(C)c(Br)s2)cc1N.
What is the InChIKey of 5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline?
The InChIKey is JOJCWDLXCUPKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c1-3-9-4-5-10(7-11(9)15)12-6-8(2)13(14)16-12/h4-7H,3,15H2,1-2H3.
What are the key properties of 5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline?
5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline has a molecular weight of 296.23 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline is sourced from PubChem (CID 79995638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).