2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline

C12H11Br2NS — CID 63490139

IUPAC2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2sccc2Br)c(Br)c1
InChIInChI=1S/C12H11Br2NS/c1-8-2-3-11(10(14)6-8)15-7-12-9(13)4-5-16-12/h2-6,15H,7H2,1H3
InChIKeySZMPRKKULVOLPP-UHFFFAOYSA-N
MW361.10 g/mol
LogP5.19
Rot. Bonds3

About 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline

2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline (PubChem CID 63490139) has the molecular formula C12H11Br2NS and a molecular weight of 361.10 g/mol. Its IUPAC name is 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
PubChem CID63490139
Molecular FormulaC12H11Br2NS
Molecular Weight361.10 g/mol
Exact Mass358.90
IUPAC Name2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2sccc2Br)c(Br)c1
InChIInChI=1S/C12H11Br2NS/c1-8-2-3-11(10(14)6-8)15-7-12-9(13)4-5-16-12/h2-6,15H,7H2,1H3
InChIKeySZMPRKKULVOLPP-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.10
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-methylaniline
CID 63488835
N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 115380178
N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 115380179
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
CID 63488263
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline
CID 28972854
4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 113298001
N-benzyl-2-bromo-4-methylaniline
CID 11242845
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
CID 102852725
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
CID 63418333
2-bromo-4-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 82124615
N-[4-[(3-bromothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 115379864

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline (CID 63490139) is 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline is Cc1ccc(NCc2sccc2Br)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline?
The InChIKey is SZMPRKKULVOLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NS/c1-8-2-3-11(10(14)6-8)15-7-12-9(13)4-5-16-12/h2-6,15H,7H2,1H3.
What are the key properties of 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline?
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline has a molecular weight of 361.10 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline is sourced from PubChem (CID 63490139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).