2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline

C13H14BrNS — CID 79995110

IUPAC2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline
SMILESCc1cc(N)c(-c2cc(C)c(Br)s2)cc1C
InChIInChI=1S/C13H14BrNS/c1-7-4-10(11(15)5-8(7)2)12-6-9(3)13(14)16-12/h4-6H,15H2,1-3H3
InChIKeyKIDAURGPOAOLFE-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.69
Rot. Bonds1

About 2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline

2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline (PubChem CID 79995110) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline.

Molecular Properties

Compound Name2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline
PubChem CID79995110
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline
SMILESCc1cc(N)c(-c2cc(C)c(Br)s2)cc1C
InChIInChI=1S/C13H14BrNS/c1-7-4-10(11(15)5-8(7)2)12-6-9(3)13(14)16-12/h4-6H,15H2,1-3H3
InChIKeyKIDAURGPOAOLFE-UHFFFAOYSA-N
XLogP4.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 54.69
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 2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline?
The IUPAC name of 2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline (CID 79995110) is 2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline.
What is the SMILES notation for 2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline?
The canonical SMILES for 2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline is Cc1cc(N)c(-c2cc(C)c(Br)s2)cc1C.
What is the InChIKey of 2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline?
The InChIKey is KIDAURGPOAOLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c1-7-4-10(11(15)5-8(7)2)12-6-9(3)13(14)16-12/h4-6H,15H2,1-3H3.
What are the key properties of 2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline?
2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline has a molecular weight of 296.23 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline is sourced from PubChem (CID 79995110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).