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

C13H20BrNO2S — CID 115820343

IUPAC1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-10-7-11(9-12(14)8-10)13(15-2)5-4-6-18(3,16)17/h7-9,13,15H,4-6H2,1-3H3
InChIKeyXEAMANCYYRCZNI-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.84
Rot. Bonds6

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

1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 115820343) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID115820343
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-10-7-11(9-12(14)8-10)13(15-2)5-4-6-18(3,16)17/h7-9,13,15H,4-6H2,1-3H3
InChIKeyXEAMANCYYRCZNI-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 107945284
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389
1-(3-bromo-5-methylphenyl)-N-methylheptan-1-amine
CID 115833289
[1-(3,5-dimethylphenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290938
1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192091
1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 66423448
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine
CID 115849378
(2S)-2-(3-bromo-5-methylphenyl)-2-(methylamino)ethanol
CID 130641805
1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192134
N-methyl-4-methylsulfonyl-1-pyridin-4-ylbutan-1-amine
CID 63192032
1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol
CID 115803665

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine (CID 115820343) is 1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine is CNC(CCCS(C)(=O)=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is XEAMANCYYRCZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-10-7-11(9-12(14)8-10)13(15-2)5-4-6-18(3,16)17/h7-9,13,15H,4-6H2,1-3H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 334.28 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).