1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine

C12H17Br2NO2S — CID 114019233

IUPAC1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H17Br2NO2S/c1-15-12(4-3-7-18(2,16)17)10-6-5-9(13)8-11(10)14/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyUPGYFAHJMDMZPS-UHFFFAOYSA-N
MW399.15 g/mol
LogP3.30
Rot. Bonds6

About 1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine

1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 114019233) has the molecular formula C12H17Br2NO2S and a molecular weight of 399.15 g/mol. Its IUPAC name is 1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID114019233
Molecular FormulaC12H17Br2NO2S
Molecular Weight399.15 g/mol
Exact Mass396.93
IUPAC Name1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H17Br2NO2S/c1-15-12(4-3-7-18(2,16)17)10-6-5-9(13)8-11(10)14/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyUPGYFAHJMDMZPS-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114026984
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115820343
1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 107945284
1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820342
1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115821094
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 115820284
1-(2,4-dibromophenyl)-N,3-dimethylhexan-1-amine
CID 107945526
1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192134
N-methyl-4-methylsulfonyl-1-thiophen-2-ylbutan-1-amine
CID 63192027
N-methyl-4-methylsulfonyl-1-pyridin-4-ylbutan-1-amine
CID 63192032

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine (CID 114019233) is 1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine is CNC(CCCS(C)(=O)=O)c1ccc(Br)cc1Br.
What is the InChIKey of 1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is UPGYFAHJMDMZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S/c1-15-12(4-3-7-18(2,16)17)10-6-5-9(13)8-11(10)14/h5-6,8,12,15H,3-4,7H2,1-2H3.
What are the key properties of 1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 399.15 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 114019233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).