3-[2-oxopropyl(propan-2-yl)amino]propanenitrile

C9H16N2O — CID 62036211

IUPAC3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
SMILESCC(=O)CN(CCC#N)C(C)C
InChIInChI=1S/C9H16N2O/c1-8(2)11(6-4-5-10)7-9(3)12/h8H,4,6-7H2,1-3H3
InChIKeyDZGIPKQILKNNHW-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.20
Rot. Bonds5

About 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile

3-[2-oxopropyl(propan-2-yl)amino]propanenitrile (PubChem CID 62036211) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
PubChem CID62036211
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
SMILESCC(=O)CN(CCC#N)C(C)C
InChIInChI=1S/C9H16N2O/c1-8(2)11(6-4-5-10)7-9(3)12/h8H,4,6-7H2,1-3H3
InChIKeyDZGIPKQILKNNHW-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-oxobutyl(propan-2-yl)amino]propanenitrile
CID 62036972
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
1-[2-oxopropyl(propan-2-yl)amino]propan-2-one
CID 59404270
1-[propan-2-yl(propyl)amino]propan-2-one
CID 43795396
3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile
CID 114449032
1-[3-aminopropyl(propan-2-yl)amino]propan-2-one
CID 89029623
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209
3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
CID 62035638
3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile
CID 103734410
N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide
CID 107026385
3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile
CID 62035070
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile (CID 62036211) is 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile is CC(=O)CN(CCC#N)C(C)C.
What is the InChIKey of 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile?
The InChIKey is DZGIPKQILKNNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2)11(6-4-5-10)7-9(3)12/h8H,4,6-7H2,1-3H3.
What are the key properties of 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile?
3-[2-oxopropyl(propan-2-yl)amino]propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxopropyl(propan-2-yl)amino]propanenitrile is sourced from PubChem (CID 62036211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).