[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine

C12H18BrNO3S — CID 112619878

IUPAC[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
SMILESCCS(=O)(=O)CCOc1c(C)cc(Br)cc1CN
InChIInChI=1S/C12H18BrNO3S/c1-3-18(15,16)5-4-17-12-9(2)6-11(13)7-10(12)8-14/h6-7H,3-5,8,14H2,1-2H3
InChIKeyDMXUPZMADWBBGY-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.03
Rot. Bonds6

About [5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine

[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine (PubChem CID 112619878) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is [5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
PubChem CID112619878
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
SMILESCCS(=O)(=O)CCOc1c(C)cc(Br)cc1CN
InChIInChI=1S/C12H18BrNO3S/c1-3-18(15,16)5-4-17-12-9(2)6-11(13)7-10(12)8-14/h6-7H,3-5,8,14H2,1-2H3
InChIKeyDMXUPZMADWBBGY-UHFFFAOYSA-N
XLogP2.03
TPSA69.39 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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
CID 112619829
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]propanamide
CID 112619816
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477
[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine
CID 113473487
[5-bromo-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-methylphenyl]methanamine
CID 112619707
4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide
CID 112619951
N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115961693
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine
CID 106721606
[5-bromo-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-methylphenyl]methanamine
CID 112619754

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine?
The IUPAC name of [5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine (CID 112619878) is [5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine?
The canonical SMILES for [5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine is CCS(=O)(=O)CCOc1c(C)cc(Br)cc1CN.
What is the InChIKey of [5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine?
The InChIKey is DMXUPZMADWBBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-3-18(15,16)5-4-17-12-9(2)6-11(13)7-10(12)8-14/h6-7H,3-5,8,14H2,1-2H3.
What are the key properties of [5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine?
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine has a molecular weight of 336.25 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine is sourced from PubChem (CID 112619878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).