2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol

C14H23NO4S — CID 82983133

IUPAC2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol
SMILESCCCOc1ccc(CN(C)CCS(C)(=O)=O)c(O)c1
InChIInChI=1S/C14H23NO4S/c1-4-8-19-13-6-5-12(14(16)10-13)11-15(2)7-9-20(3,17)18/h5-6,10,16H,4,7-9,11H2,1-3H3
InChIKeyPXXPIRSZPHVTKI-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.66
Rot. Bonds8

About 2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol

2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol (PubChem CID 82983133) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol.

Molecular Properties

Compound Name2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol
PubChem CID82983133
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol
SMILESCCCOc1ccc(CN(C)CCS(C)(=O)=O)c(O)c1
InChIInChI=1S/C14H23NO4S/c1-4-8-19-13-6-5-12(14(16)10-13)11-15(2)7-9-20(3,17)18/h5-6,10,16H,4,7-9,11H2,1-3H3
InChIKeyPXXPIRSZPHVTKI-UHFFFAOYSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopentyl(methyl)amino]methyl]-5-propoxyphenol
CID 82974363
2-[[butan-2-yl(2-methoxyethyl)amino]methyl]-5-propoxyphenol
CID 82956879
[2-(2-methylsulfonylethoxy)-4-propoxyphenyl]methanamine
CID 60915924
1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
CID 61057924
[4-propoxy-2-(2-propylsulfonylethoxy)phenyl]methanol
CID 106726141
3-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol
CID 79672837
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172
2-methyl-4-(3-methylsulfonylpropoxy)phenol
CID 70926847
2-ethyl-5-(4-methoxybutoxy)phenol
CID 135193551
2-[(2-methylpropylamino)methyl]-5-propoxyphenol
CID 55147776
4-methoxy-2-[[methyl(propyl)amino]methyl]phenol
CID 82977818
2-chloro-6-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol
CID 112553470

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol?
The IUPAC name of 2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol (CID 82983133) is 2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol.
What is the SMILES notation for 2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol?
The canonical SMILES for 2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol is CCCOc1ccc(CN(C)CCS(C)(=O)=O)c(O)c1.
What is the InChIKey of 2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol?
The InChIKey is PXXPIRSZPHVTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-4-8-19-13-6-5-12(14(16)10-13)11-15(2)7-9-20(3,17)18/h5-6,10,16H,4,7-9,11H2,1-3H3.
What are the key properties of 2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol?
2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol has a molecular weight of 301.41 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-methylsulfonylethyl)amino]methyl]-5-propoxyphenol is sourced from PubChem (CID 82983133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).