2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile

C12H25N3O2S — CID 79849690

IUPAC2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCN(C)CCS(C)(=O)=O
InChIInChI=1S/C12H25N3O2S/c1-5-7-14-12(2,11-13)6-8-15(3)9-10-18(4,16)17/h14H,5-10H2,1-4H3
InChIKeyUQAHDIPNQIXNIE-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.63
Rot. Bonds9

About 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile

2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile (PubChem CID 79849690) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile
PubChem CID79849690
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCN(C)CCS(C)(=O)=O
InChIInChI=1S/C12H25N3O2S/c1-5-7-14-12(2,11-13)6-8-15(3)9-10-18(4,16)17/h14H,5-10H2,1-4H3
InChIKeyUQAHDIPNQIXNIE-UHFFFAOYSA-N
XLogP0.63
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile
CID 55246230
2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]-2-(propylamino)butanenitrile
CID 55258249
2-(cyclopropylamino)-2-methyl-5-[methyl(2-methylsulfonylethyl)amino]pentanenitrile
CID 79850050
methyl 2-methyl-5-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)pentanoate
CID 79842102
6-[3-methoxypropyl(methyl)amino]-2-methyl-2-(propylamino)hexanenitrile
CID 63007904
2-(ethylamino)-2-methyl-4-[methyl(2-methylsulfonylethyl)amino]butanamide
CID 79859382
2-(ethylamino)-2-methyl-4-[methyl(2-methylsulfonylethyl)amino]pentanenitrile
CID 79858456
4-[cyclopropylmethyl(ethyl)amino]-2-methyl-2-(propylamino)butanenitrile
CID 63955060
2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile
CID 116692636
4-[cyclopropyl(3-methylbutyl)amino]-2-methyl-2-(propylamino)butanenitrile
CID 78977422
6-[2-methoxyethyl(propan-2-yl)amino]-2-methyl-2-(propylamino)hexanenitrile
CID 82960130
2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide
CID 79850638

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile?
The IUPAC name of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile (CID 79849690) is 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile is CCCNC(C)(C#N)CCN(C)CCS(C)(=O)=O.
What is the InChIKey of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile?
The InChIKey is UQAHDIPNQIXNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-5-7-14-12(2,11-13)6-8-15(3)9-10-18(4,16)17/h14H,5-10H2,1-4H3.
What are the key properties of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile?
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile has a molecular weight of 275.42 g/mol, XLogP of 0.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile is sourced from PubChem (CID 79849690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).