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

C12H11Br2NS — CID 28972854

IUPAC2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(Br)cs2)c(Br)c1
InChIInChI=1S/C12H11Br2NS/c1-8-2-3-12(11(14)4-8)15-6-10-5-9(13)7-16-10/h2-5,7,15H,6H2,1H3
InChIKeyMLYBXECWXWZWQI-UHFFFAOYSA-N
MW361.10 g/mol
LogP5.19
Rot. Bonds3

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

2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline (PubChem CID 28972854) has the molecular formula C12H11Br2NS and a molecular weight of 361.10 g/mol. Its IUPAC name is 2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline
PubChem CID28972854
Molecular FormulaC12H11Br2NS
Molecular Weight361.10 g/mol
Exact Mass358.90
IUPAC Name2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(Br)cs2)c(Br)c1
InChIInChI=1S/C12H11Br2NS/c1-8-2-3-12(11(14)4-8)15-6-10-5-9(13)7-16-10/h2-5,7,15H,6H2,1H3
InChIKeyMLYBXECWXWZWQI-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-[(4-bromothiophen-2-yl)methyl]-2,4-dimethylaniline
CID 28972836
N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylaniline
CID 28972942
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
CID 63490139
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
CID 107591591
N-benzyl-2-bromo-4-methylaniline
CID 11242845
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
CID 28833347
2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
CID 63418333
4-bromo-2-N-[(4-bromothiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43746316
1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine
CID 66095012
4-[(2-bromo-4-methylanilino)methyl]-2,6-dimethylphenol
CID 28932226
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-fluoroaniline
CID 43438232

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline (CID 28972854) is 2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline is Cc1ccc(NCc2cc(Br)cs2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline?
The InChIKey is MLYBXECWXWZWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NS/c1-8-2-3-12(11(14)4-8)15-6-10-5-9(13)7-16-10/h2-5,7,15H,6H2,1H3.
What are the key properties of 2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline?
2-bromo-N-[(4-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-[(4-bromothiophen-2-yl)methyl]-4-methylaniline is sourced from PubChem (CID 28972854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).