2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile

C15H23N3O2S — CID 116692636

IUPAC2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile
SMILESCNC(C#N)(CCN(C)CCS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H23N3O2S/c1-17-15(13-16,14-7-5-4-6-8-14)9-10-18(2)11-12-21(3,19)20/h4-8,17H,9-12H2,1-3H3
InChIKeyUACVRANTPARVQR-UHFFFAOYSA-N
MW309.44 g/mol
LogP0.99
Rot. Bonds8

About 2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile

2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile (PubChem CID 116692636) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile
PubChem CID116692636
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile
SMILESCNC(C#N)(CCN(C)CCS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H23N3O2S/c1-17-15(13-16,14-7-5-4-6-8-14)9-10-18(2)11-12-21(3,19)20/h4-8,17H,9-12H2,1-3H3
InChIKeyUACVRANTPARVQR-UHFFFAOYSA-N
XLogP0.99
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanamide
CID 116693896
4-[ethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692371
2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile
CID 116692652
2-(methylamino)-3-[methyl(2-methylbutan-2-yl)amino]-2-phenylpropanenitrile
CID 63965125
4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692672
4-butoxy-2-(methylamino)-2-phenylbutanenitrile
CID 116692934
4-[methyl(propan-2-yl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692325
4-(2-butoxyethoxy)-2-(methylamino)-2-phenylbutanenitrile
CID 116692809
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanenitrile
CID 79849690
3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(methylamino)-2-phenylpropanenitrile
CID 103190848
N-methyl-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-2-methylsulfonylethanamine
CID 107557165
2-methyl-2-(methylamino)-4-[methyl(2-phenylethyl)amino]butanenitrile
CID 65486891

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile?
The IUPAC name of 2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile (CID 116692636) is 2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile.
What is the SMILES notation for 2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile?
The canonical SMILES for 2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile is CNC(C#N)(CCN(C)CCS(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile?
The InChIKey is UACVRANTPARVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-17-15(13-16,14-7-5-4-6-8-14)9-10-18(2)11-12-21(3,19)20/h4-8,17H,9-12H2,1-3H3.
What are the key properties of 2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile?
2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile has a molecular weight of 309.44 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile is sourced from PubChem (CID 116692636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).