1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine

C12H18BrNO3S — CID 114984363

IUPAC1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)c1cc(OC)ccc1Br
InChIInChI=1S/C12H18BrNO3S/c1-14-12(6-7-18(3,15)16)10-8-9(17-2)4-5-11(10)13/h4-5,8,12,14H,6-7H2,1-3H3
InChIKeyMTECZOYIHBIXEY-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.15
Rot. Bonds6

About 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine

1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine (PubChem CID 114984363) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
PubChem CID114984363
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)c1cc(OC)ccc1Br
InChIInChI=1S/C12H18BrNO3S/c1-14-12(6-7-18(3,15)16)10-8-9(17-2)4-5-11(10)13/h4-5,8,12,14H,6-7H2,1-3H3
InChIKeyMTECZOYIHBIXEY-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-5-methoxyphenyl)-2-(methylamino)ethanol
CID 103845987
1-(2-bromo-5-methoxyphenyl)-N-methyldecan-1-amine
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1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine
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CID 114026984
1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
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1-(2-bromo-5-methoxyphenyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61065958
1-(2-bromo-5-methoxyphenyl)-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
CID 105169297
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)-N-methylethanamine
CID 115862414
1-(2-bromo-5-methoxyphenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 105151508
1-(2-bromo-5-methoxyphenyl)-2-(2,4-dichlorophenyl)-N-methylethanamine
CID 105132934
[1-(2-bromo-5-methoxyphenyl)-2-methoxyethyl]hydrazine
CID 105321682

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine (CID 114984363) is 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine is CNC(CCS(C)(=O)=O)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine?
The InChIKey is MTECZOYIHBIXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-14-12(6-7-18(3,15)16)10-8-9(17-2)4-5-11(10)13/h4-5,8,12,14H,6-7H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine?
1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine has a molecular weight of 336.25 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 114984363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).