2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline

C12H12BrNS — CID 82866044

IUPAC2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline
SMILESCc1cc(-c2ccc(N)c(Br)c2)c(C)s1
InChIInChI=1S/C12H12BrNS/c1-7-5-10(8(2)15-7)9-3-4-12(14)11(13)6-9/h3-6H,14H2,1-2H3
InChIKeyPEQCWNDXKZNXCA-UHFFFAOYSA-N
MW282.21 g/mol
LogP4.38
Rot. Bonds1

About 2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline

2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline (PubChem CID 82866044) has the molecular formula C12H12BrNS and a molecular weight of 282.21 g/mol. Its IUPAC name is 2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline.

Molecular Properties

Compound Name2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline
PubChem CID82866044
Molecular FormulaC12H12BrNS
Molecular Weight282.21 g/mol
Exact Mass280.99
IUPAC Name2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline
SMILESCc1cc(-c2ccc(N)c(Br)c2)c(C)s1
InChIInChI=1S/C12H12BrNS/c1-7-5-10(8(2)15-7)9-3-4-12(14)11(13)6-9/h3-6H,14H2,1-2H3
InChIKeyPEQCWNDXKZNXCA-UHFFFAOYSA-N
XLogP4.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 54.38
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-bromo-4-(2,5-dimethylthiophen-3-yl)aniline?
The IUPAC name of 2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline (CID 82866044) is 2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline.
What is the SMILES notation for 2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline?
The canonical SMILES for 2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline is Cc1cc(-c2ccc(N)c(Br)c2)c(C)s1.
What is the InChIKey of 2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline?
The InChIKey is PEQCWNDXKZNXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNS/c1-7-5-10(8(2)15-7)9-3-4-12(14)11(13)6-9/h3-6H,14H2,1-2H3.
What are the key properties of 2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline?
2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline has a molecular weight of 282.21 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline is sourced from PubChem (CID 82866044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).