3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile

C9H16N2O — CID 62035822

IUPAC3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile
SMILESCCN(CC(C)=O)CC(C)C#N
InChIInChI=1S/C9H16N2O/c1-4-11(7-9(3)12)6-8(2)5-10/h8H,4,6-7H2,1-3H3
InChIKeyOWKITMGENOJAAC-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.06
Rot. Bonds5

About 3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile

3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile (PubChem CID 62035822) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile
PubChem CID62035822
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile
SMILESCCN(CC(C)=O)CC(C)C#N
InChIInChI=1S/C9H16N2O/c1-4-11(7-9(3)12)6-8(2)5-10/h8H,4,6-7H2,1-3H3
InChIKeyOWKITMGENOJAAC-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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile (CID 62035822) is 3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile is CCN(CC(C)=O)CC(C)C#N.
What is the InChIKey of 3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile?
The InChIKey is OWKITMGENOJAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-11(7-9(3)12)6-8(2)5-10/h8H,4,6-7H2,1-3H3.
What are the key properties of 3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile?
3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile 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 3-[ethyl(2-oxopropyl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 62035822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).