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

C9H16N2O — CID 62051295

IUPAC2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile
SMILESCC(=O)CCN(C)CC(C)C#N
InChIInChI=1S/C9H16N2O/c1-8(6-10)7-11(3)5-4-9(2)12/h8H,4-5,7H2,1-3H3
InChIKeySASIICRDWOZDFD-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.06
Rot. Bonds5

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

2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile (PubChem CID 62051295) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile
PubChem CID62051295
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile
SMILESCC(=O)CCN(C)CC(C)C#N
InChIInChI=1S/C9H16N2O/c1-8(6-10)7-11(3)5-4-9(2)12/h8H,4-5,7H2,1-3H3
InChIKeySASIICRDWOZDFD-UHFFFAOYSA-N
XLogP1.06
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl(2-oxopropyl)amino]propanenitrile
CID 62051687
2-methyl-3-[methyl(pentyl)amino]propanenitrile
CID 43294879
2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile
CID 63191826
1-(2-cyanopropyl)-1,3,3-trimethylurea
CID 78969861
3-[(2-cyclopropyl-2-oxoethyl)-methylamino]-2-methylpropanenitrile
CID 63915190
2-methyl-3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanenitrile
CID 60699941
N-(2-cyanopropyl)-4-hydroxy-N-methylpentanamide
CID 79204539
2-methyl-3-[methyl(2-methylidenebutyl)amino]propanenitrile
CID 66043790
3-[3-oxobutyl(propan-2-yl)amino]propanenitrile
CID 62036972
ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate
CID 63898502
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
CID 62051504
3-[2-(3-methoxypropoxy)ethyl-methylamino]-2-methylpropanenitrile
CID 103179685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile (CID 62051295) is 2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile is CC(=O)CCN(C)CC(C)C#N.
What is the InChIKey of 2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile?
The InChIKey is SASIICRDWOZDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(6-10)7-11(3)5-4-9(2)12/h8H,4-5,7H2,1-3H3.
What are the key properties of 2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile?
2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(3-oxobutyl)amino]propanenitrile is sourced from PubChem (CID 62051295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).