2-methyl-3-(2-methylsulfonylethylamino)propanenitrile

C7H14N2O2S — CID 60918811

IUPAC2-methyl-3-(2-methylsulfonylethylamino)propanenitrile
SMILESCC(C#N)CNCCS(C)(=O)=O
InChIInChI=1S/C7H14N2O2S/c1-7(5-8)6-9-3-4-12(2,10)11/h7,9H,3-4,6H2,1-2H3
InChIKeyNLENBJCYZXGHGM-UHFFFAOYSA-N
MW190.27 g/mol
LogP-0.22
Rot. Bonds5

About 2-methyl-3-(2-methylsulfonylethylamino)propanenitrile

2-methyl-3-(2-methylsulfonylethylamino)propanenitrile (PubChem CID 60918811) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 2-methyl-3-(2-methylsulfonylethylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2-methylsulfonylethylamino)propanenitrile
PubChem CID60918811
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name2-methyl-3-(2-methylsulfonylethylamino)propanenitrile
SMILESCC(C#N)CNCCS(C)(=O)=O
InChIInChI=1S/C7H14N2O2S/c1-7(5-8)6-9-3-4-12(2,10)11/h7,9H,3-4,6H2,1-2H3
InChIKeyNLENBJCYZXGHGM-UHFFFAOYSA-N
XLogP-0.22
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethylamino)-2-methylpropanenitrile
CID 43389830
(2S)-3-(2-fluoroethylamino)-2-methylpropanenitrile
CID 147358419
4-methyl-1-(2-methylsulfonylethylamino)pentan-2-ol
CID 107152409
2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine
CID 107155996
2-methyl-3-(octadecylamino)propanenitrile
CID 21406116
2-amino-3-(2-methylsulfonylethylamino)propanamide
CID 103240264
N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
CID 106512902
2-methyl-3-(methylsulfamoylamino)propanenitrile
CID 114807843
N-(2-methylsulfonylethyl)propan-2-amine
CID 60708370
2-(2-methylsulfonylethylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 54934596
N-(cyanomethyl)-2-(2-methylsulfonylethylamino)acetamide
CID 60918929
2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile
CID 65253811

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylsulfonylethylamino)propanenitrile?
The IUPAC name of 2-methyl-3-(2-methylsulfonylethylamino)propanenitrile (CID 60918811) is 2-methyl-3-(2-methylsulfonylethylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(2-methylsulfonylethylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(2-methylsulfonylethylamino)propanenitrile is CC(C#N)CNCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-3-(2-methylsulfonylethylamino)propanenitrile?
The InChIKey is NLENBJCYZXGHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-7(5-8)6-9-3-4-12(2,10)11/h7,9H,3-4,6H2,1-2H3.
What are the key properties of 2-methyl-3-(2-methylsulfonylethylamino)propanenitrile?
2-methyl-3-(2-methylsulfonylethylamino)propanenitrile has a molecular weight of 190.27 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylsulfonylethylamino)propanenitrile is sourced from PubChem (CID 60918811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).