3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile

C11H20N2O — CID 64867770

IUPAC3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile
SMILESCCC(=O)C(C)N(CC)CC(C)C#N
InChIInChI=1S/C11H20N2O/c1-5-11(14)10(4)13(6-2)8-9(3)7-12/h9-10H,5-6,8H2,1-4H3
InChIKeyPNMASIFWRFCDLG-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.84
Rot. Bonds6

About 3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile

3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile (PubChem CID 64867770) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile
PubChem CID64867770
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile
SMILESCCC(=O)C(C)N(CC)CC(C)C#N
InChIInChI=1S/C11H20N2O/c1-5-11(14)10(4)13(6-2)8-9(3)7-12/h9-10H,5-6,8H2,1-4H3
InChIKeyPNMASIFWRFCDLG-UHFFFAOYSA-N
XLogP1.84
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile (CID 64867770) is 3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile is CCC(=O)C(C)N(CC)CC(C)C#N.
What is the InChIKey of 3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile?
The InChIKey is PNMASIFWRFCDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-5-11(14)10(4)13(6-2)8-9(3)7-12/h9-10H,5-6,8H2,1-4H3.
What are the key properties of 3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile?
3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile has a molecular weight of 196.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3-oxopentan-2-yl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 64867770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).