1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine

C14H22BrNO2S — CID 114330389

IUPAC1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H22BrNO2S/c1-10-8-12(9-11(2)14(10)15)13(16-3)6-5-7-19(4,17)18/h8-9,13,16H,5-7H2,1-4H3
InChIKeyPTSZNOZIKBVFQL-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.15
Rot. Bonds6

About 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine

1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 114330389) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID114330389
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H22BrNO2S/c1-10-8-12(9-11(2)14(10)15)13(16-3)6-5-7-19(4,17)18/h8-9,13,16H,5-7H2,1-4H3
InChIKeyPTSZNOZIKBVFQL-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192134
1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192091
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 114330618
N-methyl-4-methylsulfonyl-1-pyridin-4-ylbutan-1-amine
CID 63192032
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-N-methylpropan-1-amine
CID 114330463
[1-(3,5-dimethylphenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290938
[1-(3,4-dimethylphenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290819
1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820342

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine (CID 114330389) is 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine is CNC(CCCS(C)(=O)=O)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is PTSZNOZIKBVFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-10-8-12(9-11(2)14(10)15)13(16-3)6-5-7-19(4,17)18/h8-9,13,16H,5-7H2,1-4H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 348.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 114330389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).