2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol

C13H21NO4S — CID 104582220

IUPAC2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol
SMILESCCS(=O)(=O)CCNC(C)c1cc(OC)ccc1O
InChIInChI=1S/C13H21NO4S/c1-4-19(16,17)8-7-14-10(2)12-9-11(18-3)5-6-13(12)15/h5-6,9-10,14-15H,4,7-8H2,1-3H3
InChIKeyXMQOYEOSJCBSJB-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.49
Rot. Bonds7

About 2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol

2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol (PubChem CID 104582220) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol
PubChem CID104582220
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol
SMILESCCS(=O)(=O)CCNC(C)c1cc(OC)ccc1O
InChIInChI=1S/C13H21NO4S/c1-4-19(16,17)8-7-14-10(2)12-9-11(18-3)5-6-13(12)15/h5-6,9-10,14-15H,4,7-8H2,1-3H3
InChIKeyXMQOYEOSJCBSJB-UHFFFAOYSA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(dimethylamino)ethylamino]ethyl]-4-methoxyphenol
CID 16775145
2-[1-(3-aminopropylamino)ethyl]-4-methoxyphenol
CID 60889873
2-[1-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4-methoxyphenol
CID 61237640
2-[1-[3-(dimethylamino)propylamino]ethyl]-4-methoxyphenol
CID 43195776
ethyl 2-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]acetate
CID 54921188
2-[1-[(2-ethylphenyl)methylamino]ethyl]-4-methoxyphenol
CID 64682615
4-methoxy-2-[1-(prop-2-ynylamino)ethyl]phenol
CID 43189507
2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol
CID 115900748
2-[1-(2,2-diethoxyethylamino)ethyl]-4-methoxyphenol
CID 79548207
2-[1-[2-(4-chlorophenyl)ethylamino]ethyl]-4-methoxyphenol
CID 43110122
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754
4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol
CID 63827299

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol?
The IUPAC name of 2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol (CID 104582220) is 2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol?
The canonical SMILES for 2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol is CCS(=O)(=O)CCNC(C)c1cc(OC)ccc1O.
What is the InChIKey of 2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol?
The InChIKey is XMQOYEOSJCBSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-4-19(16,17)8-7-14-10(2)12-9-11(18-3)5-6-13(12)15/h5-6,9-10,14-15H,4,7-8H2,1-3H3.
What are the key properties of 2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol?
2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol has a molecular weight of 287.38 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol is sourced from PubChem (CID 104582220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).