2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline

C13H13Br2NS — CID 63418639

IUPAC2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NC(C)c2ccc(Br)s2)c(Br)c1
InChIInChI=1S/C13H13Br2NS/c1-8-3-4-11(10(14)7-8)16-9(2)12-5-6-13(15)17-12/h3-7,9,16H,1-2H3
InChIKeyUHRSHYFFPCFKTJ-UHFFFAOYSA-N
MW375.13 g/mol
LogP5.75
Rot. Bonds3

About 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline

2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline (PubChem CID 63418639) has the molecular formula C13H13Br2NS and a molecular weight of 375.13 g/mol. Its IUPAC name is 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
PubChem CID63418639
Molecular FormulaC13H13Br2NS
Molecular Weight375.13 g/mol
Exact Mass372.91
IUPAC Name2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NC(C)c2ccc(Br)s2)c(Br)c1
InChIInChI=1S/C13H13Br2NS/c1-8-3-4-11(10(14)7-8)16-9(2)12-5-6-13(15)17-12/h3-7,9,16H,1-2H3
InChIKeyUHRSHYFFPCFKTJ-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.13
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol
CID 106953509
2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43119334
6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63426677
2-bromo-4-methyl-N-(3-methylbutan-2-yl)aniline
CID 43099892
N-[1-(5-bromothiophen-2-yl)ethyl]-2,4-di(propan-2-yl)aniline
CID 63434709
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
CID 104814957
4-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 63419250
4-[1-(2-bromo-4-methylanilino)ethyl]phenol
CID 43191244
5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol
CID 107704870
5-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2-fluoroaniline
CID 63423744
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
2,6-dibromo-N-[1-(5-bromothiophen-2-yl)ethyl]aniline
CID 107597590

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline (CID 63418639) is 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline is Cc1ccc(NC(C)c2ccc(Br)s2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline?
The InChIKey is UHRSHYFFPCFKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NS/c1-8-3-4-11(10(14)7-8)16-9(2)12-5-6-13(15)17-12/h3-7,9,16H,1-2H3.
What are the key properties of 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline?
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline has a molecular weight of 375.13 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline is sourced from PubChem (CID 63418639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).