2-[1-(2-methylsulfonylethylamino)propyl]phenol

C12H19NO3S — CID 54931599

IUPAC2-[1-(2-methylsulfonylethylamino)propyl]phenol
SMILESCCC(NCCS(C)(=O)=O)c1ccccc1O
InChIInChI=1S/C12H19NO3S/c1-3-11(13-8-9-17(2,15)16)10-6-4-5-7-12(10)14/h4-7,11,13-14H,3,8-9H2,1-2H3
InChIKeyNUWYVWYBPPOXDL-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.48
Rot. Bonds6

About 2-[1-(2-methylsulfonylethylamino)propyl]phenol

2-[1-(2-methylsulfonylethylamino)propyl]phenol (PubChem CID 54931599) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[1-(2-methylsulfonylethylamino)propyl]phenol.

Molecular Properties

Compound Name2-[1-(2-methylsulfonylethylamino)propyl]phenol
PubChem CID54931599
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[1-(2-methylsulfonylethylamino)propyl]phenol
SMILESCCC(NCCS(C)(=O)=O)c1ccccc1O
InChIInChI=1S/C12H19NO3S/c1-3-11(13-8-9-17(2,15)16)10-6-4-5-7-12(10)14/h4-7,11,13-14H,3,8-9H2,1-2H3
InChIKeyNUWYVWYBPPOXDL-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]methanesulfonamide
CID 61013782
1-(4-methylphenyl)-N-(2-methylsulfonylethyl)propan-1-amine
CID 60713855
N-methyl-N-(2-methylsulfonylethyl)-2-[1-(propylamino)propyl]aniline
CID 115995349
N-butan-2-yl-3-[1-(2-hydroxyphenyl)propylamino]propanamide
CID 61021836
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
2-[1-(methylamino)propyl]phenol
CID 12862798
1-(4-ethylphenyl)-N-(2-methylsulfonylethyl)propan-1-amine
CID 54932076
2-[1-[3-(4-methylpiperidin-1-yl)propylamino]propyl]phenol
CID 43205645
2-[1-(3-cyclopentylpropylamino)propyl]phenol
CID 106008970
2-[1-[2-(3-methylphenyl)ethylamino]propyl]phenol
CID 62315349
3-[1-(2-hydroxyphenyl)propylamino]-1-morpholin-4-ylpropan-1-one
CID 115901497
2-[1-[2-(4-methylpiperidin-1-yl)ethylamino]propyl]phenol
CID 61240084

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfonylethylamino)propyl]phenol?
The IUPAC name of 2-[1-(2-methylsulfonylethylamino)propyl]phenol (CID 54931599) is 2-[1-(2-methylsulfonylethylamino)propyl]phenol.
What is the SMILES notation for 2-[1-(2-methylsulfonylethylamino)propyl]phenol?
The canonical SMILES for 2-[1-(2-methylsulfonylethylamino)propyl]phenol is CCC(NCCS(C)(=O)=O)c1ccccc1O.
What is the InChIKey of 2-[1-(2-methylsulfonylethylamino)propyl]phenol?
The InChIKey is NUWYVWYBPPOXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-11(13-8-9-17(2,15)16)10-6-4-5-7-12(10)14/h4-7,11,13-14H,3,8-9H2,1-2H3.
What are the key properties of 2-[1-(2-methylsulfonylethylamino)propyl]phenol?
2-[1-(2-methylsulfonylethylamino)propyl]phenol has a molecular weight of 257.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfonylethylamino)propyl]phenol is sourced from PubChem (CID 54931599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).