N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide

C12H18N2O4S — CID 104517296

IUPACN-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCCOc1ccc(N)cc1)S(C)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-9(19(2,16)17)12(15)14-7-8-18-11-5-3-10(13)4-6-11/h3-6,9H,7-8,13H2,1-2H3,(H,14,15)
InChIKeyXYTKDDGVKGHRCY-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.20
Rot. Bonds6

About N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide

N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide (PubChem CID 104517296) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide
PubChem CID104517296
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCCOc1ccc(N)cc1)S(C)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-9(19(2,16)17)12(15)14-7-8-18-11-5-3-10(13)4-6-11/h3-6,9H,7-8,13H2,1-2H3,(H,14,15)
InChIKeyXYTKDDGVKGHRCY-UHFFFAOYSA-N
XLogP0.20
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-[2-(4-aminophenoxy)ethyl]carbamate
CID 61031617
N-[2-(4-aminophenoxy)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112601847
N-[2-(4-aminophenoxy)ethyl]-3,3-dimethylbutanamide
CID 54915240
3-(4-aminophenoxy)-N-(2-propan-2-yloxyethyl)propanamide
CID 104758179
N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid
CID 21150343
3-(4-aminophenoxy)propylcarbamic acid
CID 22640978
2-methyl-3-(methylamino)-N-[2-(4-methylsulfonylphenoxy)ethyl]propanamide
CID 119777480
N-[2-(4-aminophenoxy)ethyl]benzamide
CID 14121577
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 82679348
3-(4-aminophenoxy)-N-(3-methylbutyl)propanamide
CID 61090650
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
N-[2-(4-aminophenoxy)ethyl]-3-(4-methylphenyl)propanamide
CID 84816880

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide (CID 104517296) is N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide is CC(C(=O)NCCOc1ccc(N)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide?
The InChIKey is XYTKDDGVKGHRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9(19(2,16)17)12(15)14-7-8-18-11-5-3-10(13)4-6-11/h3-6,9H,7-8,13H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide?
N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide has a molecular weight of 286.35 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 104517296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).