2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine

C16H19NO3S — CID 63803669

IUPAC2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine
SMILESCc1cc(CCN)ccc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H19NO3S/c1-12-11-13(9-10-17)3-8-16(12)20-14-4-6-15(7-5-14)21(2,18)19/h3-8,11H,9-10,17H2,1-2H3
InChIKeyBDGYGHKZTPPKHG-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.69
Rot. Bonds5

About 2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine

2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine (PubChem CID 63803669) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine
PubChem CID63803669
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine
SMILESCc1cc(CCN)ccc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H19NO3S/c1-12-11-13(9-10-17)3-8-16(12)20-14-4-6-15(7-5-14)21(2,18)19/h3-8,11H,9-10,17H2,1-2H3
InChIKeyBDGYGHKZTPPKHG-UHFFFAOYSA-N
XLogP2.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 63086683
2-(4-methylsulfonylphenyl)ethanamine chloride
CID 20849935
2-[3-methyl-4-(3-methyl-4-propan-2-ylphenoxy)phenyl]ethanamine
CID 63815601
[4-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 43806811
2-[4-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 63803153
3-fluoro-4-(4-methylsulfonylphenoxy)aniline
CID 43806836
[3-methyl-4-(4-methylphenoxy)phenyl]methanamine
CID 55025691
2-(4-ethylphenoxy)-5-methylsulfonylaniline
CID 43448142
2-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]ethanamine
CID 81326331
3-iodo-4-(4-methylsulfonylphenoxy)aniline
CID 66095645
1-(4-ethylphenoxy)-4-[4-[4-[4-[4-[4-(4-ethylphenoxy)-3-methylphenyl]sulfonyl-2-methylphenoxy]phenyl]phenoxy]-3-methylphenyl]sulfonyl-2-methylbenzene
CID 58734060
2-[3-fluoro-4-(3-fluoro-4-methylphenoxy)phenyl]ethanamine
CID 107171074

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine (CID 63803669) is 2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine is Cc1cc(CCN)ccc1Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine?
The InChIKey is BDGYGHKZTPPKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-12-11-13(9-10-17)3-8-16(12)20-14-4-6-15(7-5-14)21(2,18)19/h3-8,11H,9-10,17H2,1-2H3.
What are the key properties of 2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine?
2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine has a molecular weight of 305.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4-methylsulfonylphenoxy)phenyl]ethanamine is sourced from PubChem (CID 63803669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).