1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

C12H19NO4S — CID 11288792

IUPAC1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
SMILESCCOc1cc(C(N)CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3
InChIKeyBXUJVINGXQGNFD-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.14
Rot. Bonds6

About 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine (PubChem CID 11288792) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
PubChem CID11288792
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
SMILESCCOc1cc(C(N)CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3
InChIKeyBXUJVINGXQGNFD-UHFFFAOYSA-N
XLogP1.14
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
The IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine (CID 11288792) is 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine.
What is the SMILES notation for 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
The canonical SMILES for 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine is CCOc1cc(C(N)CS(C)(=O)=O)ccc1OC.
What is the InChIKey of 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
The InChIKey is BXUJVINGXQGNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3.
What are the key properties of 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine has a molecular weight of 273.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine is sourced from PubChem (CID 11288792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).