2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile

C9H18N2O2S — CID 63191826

IUPAC2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile
SMILESCC(C#N)CN(C)CCCS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-9(7-10)8-11(2)5-4-6-14(3,12)13/h9H,4-6,8H2,1-3H3
InChIKeySHLMZONAAPDRON-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.51
Rot. Bonds6

About 2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile

2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile (PubChem CID 63191826) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile
PubChem CID63191826
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile
SMILESCC(C#N)CN(C)CCCS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-9(7-10)8-11(2)5-4-6-14(3,12)13/h9H,4-6,8H2,1-3H3
InChIKeySHLMZONAAPDRON-UHFFFAOYSA-N
XLogP0.51
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N',2-dimethyl-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190976
2-methyl-3-[methyl(pentyl)amino]propanenitrile
CID 43294879
2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile
CID 62051295
2-(ethylamino)-3-[methyl(2-methylsulfonylethyl)amino]propanenitrile
CID 79849960
N'-methyl-N'-(3-methylsulfonylpropyl)ethane-1,2-diamine
CID 63190884
(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine
CID 144566520
2-methyl-3-[methyl(propan-2-yl)amino]propanenitrile
CID 43367383
3-[2-(3-methoxypropoxy)ethyl-methylamino]-2-methylpropanenitrile
CID 103179685
ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine
CID 144566602
2-methyl-3-[methyl(2-oxopropyl)amino]propanenitrile
CID 62051687
3-[3-(3-aminopyrazol-1-yl)propyl-methylamino]-2-methylpropanenitrile
CID 63310595
2-methyl-3-(2-methylsulfonylethylamino)propanenitrile
CID 60918811

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile (CID 63191826) is 2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile is CC(C#N)CN(C)CCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile?
The InChIKey is SHLMZONAAPDRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(7-10)8-11(2)5-4-6-14(3,12)13/h9H,4-6,8H2,1-3H3.
What are the key properties of 2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile?
2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile has a molecular weight of 218.32 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile is sourced from PubChem (CID 63191826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).