2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile

C11H18N2O — CID 114762118

IUPAC2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile
SMILESCC(C#N)CN(C)C1CCC(=O)CC1
InChIInChI=1S/C11H18N2O/c1-9(7-12)8-13(2)10-3-5-11(14)6-4-10/h9-10H,3-6,8H2,1-2H3
InChIKeyLEASUZJHDZLWSQ-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.59
Rot. Bonds3

About 2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile

2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile (PubChem CID 114762118) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile
PubChem CID114762118
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile
SMILESCC(C#N)CN(C)C1CCC(=O)CC1
InChIInChI=1S/C11H18N2O/c1-9(7-12)8-13(2)10-3-5-11(14)6-4-10/h9-10H,3-6,8H2,1-2H3
InChIKeyLEASUZJHDZLWSQ-UHFFFAOYSA-N
XLogP1.59
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile (CID 114762118) is 2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile is CC(C#N)CN(C)C1CCC(=O)CC1.
What is the InChIKey of 2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile?
The InChIKey is LEASUZJHDZLWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-9(7-12)8-13(2)10-3-5-11(14)6-4-10/h9-10H,3-6,8H2,1-2H3.
What are the key properties of 2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile?
2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile has a molecular weight of 194.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(4-oxocyclohexyl)amino]propanenitrile is sourced from PubChem (CID 114762118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).