3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile

C13H14N2O3 — CID 60678833

IUPAC3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile
SMILESCN(CCC#N)CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O3/c1-15(6-2-5-14)8-11(16)10-3-4-12-13(7-10)18-9-17-12/h3-4,7H,2,6,8-9H2,1H3
InChIKeyJOOYCJAKESQFHO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.44
Rot. Bonds5

About 3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile

3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile (PubChem CID 60678833) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile
PubChem CID60678833
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile
SMILESCN(CCC#N)CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O3/c1-15(6-2-5-14)8-11(16)10-3-4-12-13(7-10)18-9-17-12/h3-4,7H,2,6,8-9H2,1H3
InChIKeyJOOYCJAKESQFHO-UHFFFAOYSA-N
XLogP1.44
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61429193
2-[2-cyanoethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 78821963
1-(1,3-benzodioxol-5-yl)-2-[bis(2-methoxyethyl)amino]ethanone
CID 60679019
1-(1,3-benzodioxol-5-yl)-2-[1-(dimethylamino)propan-2-yl-ethylamino]ethanone
CID 103189935
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233779
1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone
CID 94268915
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-1-propylazetidine-3-carboxamide
CID 168989867
N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-1-(oxetan-3-yl)azetidine-3-carboxamide
CID 168990054
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate
CID 3610212

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile (CID 60678833) is 3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile is CN(CCC#N)CC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile?
The InChIKey is JOOYCJAKESQFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15(6-2-5-14)8-11(16)10-3-4-12-13(7-10)18-9-17-12/h3-4,7H,2,6,8-9H2,1H3.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile?
3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile has a molecular weight of 246.27 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile is sourced from PubChem (CID 60678833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).