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

C12H17BrClNO2S — CID 107945284

IUPAC1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H17BrClNO2S/c1-15-12(4-3-5-18(2,16)17)9-6-10(13)8-11(14)7-9/h6-8,12,15H,3-5H2,1-2H3
InChIKeyVBLURACYGFSJJZ-UHFFFAOYSA-N
MW354.70 g/mol
LogP3.19
Rot. Bonds6

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

1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 107945284) has the molecular formula C12H17BrClNO2S and a molecular weight of 354.70 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID107945284
Molecular FormulaC12H17BrClNO2S
Molecular Weight354.70 g/mol
Exact Mass352.99
IUPAC Name1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H17BrClNO2S/c1-15-12(4-3-5-18(2,16)17)9-6-10(13)8-11(14)7-9/h6-8,12,15H,3-5H2,1-2H3
InChIKeyVBLURACYGFSJJZ-UHFFFAOYSA-N
XLogP3.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.70
LogP ≤ 53.19
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)-4-methylsulfonylbutan-1-amine
CID 107945285
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389
1-(3-bromo-5-chlorophenyl)-N-methylhex-5-en-1-amine
CID 107945974
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-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820918
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
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-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 107946066
1-(3-bromo-5-chlorophenyl)-3-ethyl-N-methylheptan-1-amine
CID 107945200

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine (CID 107945284) is 1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine is CNC(CCCS(C)(=O)=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is VBLURACYGFSJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO2S/c1-15-12(4-3-5-18(2,16)17)9-6-10(13)8-11(14)7-9/h6-8,12,15H,3-5H2,1-2H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 354.70 g/mol, XLogP of 3.19, 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-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 107945284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).