2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline

C13H13Br2NS — CID 112739667

IUPAC2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline
SMILESCc1cc(C)c(NCc2cscc2Br)c(Br)c1
InChIInChI=1S/C13H13Br2NS/c1-8-3-9(2)13(11(14)4-8)16-5-10-6-17-7-12(10)15/h3-4,6-7,16H,5H2,1-2H3
InChIKeyBEGYCVILGOXXQH-UHFFFAOYSA-N
MW375.13 g/mol
LogP5.50
Rot. Bonds3

About 2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline

2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline (PubChem CID 112739667) has the molecular formula C13H13Br2NS and a molecular weight of 375.13 g/mol. Its IUPAC name is 2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline
PubChem CID112739667
Molecular FormulaC13H13Br2NS
Molecular Weight375.13 g/mol
Exact Mass372.91
IUPAC Name2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline
SMILESCc1cc(C)c(NCc2cscc2Br)c(Br)c1
InChIInChI=1S/C13H13Br2NS/c1-8-3-9(2)13(11(14)4-8)16-5-10-6-17-7-12(10)15/h3-4,6-7,16H,5H2,1-2H3
InChIKeyBEGYCVILGOXXQH-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-N-[(2,5-dimethylphenyl)methyl]-4-methylaniline
CID 63422057
2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol
CID 112607112
4-bromo-N-(2,4,6-trimethylphenyl)thiophen-3-amine
CID 101490319
4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol
CID 28984202
N-[(2-bromo-5-chlorophenyl)methyl]-2,4,6-trimethylaniline
CID 66159560
N-[(4-bromothiophen-3-yl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 130702623
2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline
CID 43773583
2,6-dibromo-N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66161248
3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol
CID 114493437
2-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-4,6-dimethylaniline
CID 82892931
4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 106787761
N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
CID 63448598

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline?
The IUPAC name of 2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline (CID 112739667) is 2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline.
What is the SMILES notation for 2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline?
The canonical SMILES for 2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline is Cc1cc(C)c(NCc2cscc2Br)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline?
The InChIKey is BEGYCVILGOXXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NS/c1-8-3-9(2)13(11(14)4-8)16-5-10-6-17-7-12(10)15/h3-4,6-7,16H,5H2,1-2H3.
What are the key properties of 2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline?
2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline has a molecular weight of 375.13 g/mol, XLogP of 5.50, 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-3-yl)methyl]-4,6-dimethylaniline is sourced from PubChem (CID 112739667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).