3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile

C13H19N3O3S — CID 82003469

IUPAC3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
SMILESCOCCN(CCC#N)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H19N3O3S/c1-19-10-9-16(8-4-7-14)11-5-3-6-12(13(11)15)20(2,17)18/h3,5-6H,4,8-10,15H2,1-2H3
InChIKeySNFDOWLYMFAEIB-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.04
Rot. Bonds7

About 3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile

3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile (PubChem CID 82003469) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile.

Molecular Properties

Compound Name3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
PubChem CID82003469
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
SMILESCOCCN(CCC#N)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H19N3O3S/c1-19-10-9-16(8-4-7-14)11-5-3-6-12(13(11)15)20(2,17)18/h3,5-6H,4,8-10,15H2,1-2H3
InChIKeySNFDOWLYMFAEIB-UHFFFAOYSA-N
XLogP1.04
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82948630
1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002554
2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
CID 112674800
3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285124
1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
CID 82002961
3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285543
3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 55173059
2-(2-amino-N-ethyl-3-methylsulfonylanilino)ethanol
CID 82002299
2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile
CID 104716449
5-amino-2-[2-cyanoethyl(2-methoxyethyl)amino]benzamide
CID 55221201
3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile
CID 63285199

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile?
The IUPAC name of 3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile (CID 82003469) is 3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile.
What is the SMILES notation for 3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile?
The canonical SMILES for 3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile is COCCN(CCC#N)c1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile?
The InChIKey is SNFDOWLYMFAEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-19-10-9-16(8-4-7-14)11-5-3-6-12(13(11)15)20(2,17)18/h3,5-6H,4,8-10,15H2,1-2H3.
What are the key properties of 3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile?
3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile has a molecular weight of 297.38 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile is sourced from PubChem (CID 82003469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).