3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile

C15H16N2O2 — CID 63223390

IUPAC3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H16N2O2/c1-11(7-8-16)17(2)10-13(18)15-9-12-5-3-4-6-14(12)19-15/h3-6,9,11H,7,10H2,1-2H3
InChIKeyGHFVOYHXBXLIMS-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.85
Rot. Bonds5

About 3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile

3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile (PubChem CID 63223390) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile
PubChem CID63223390
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H16N2O2/c1-11(7-8-16)17(2)10-13(18)15-9-12-5-3-4-6-14(12)19-15/h3-6,9,11H,7,10H2,1-2H3
InChIKeyGHFVOYHXBXLIMS-UHFFFAOYSA-N
XLogP2.85
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]butanenitrile
CID 63223350
1-(1-benzofuran-2-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanone
CID 79850207
1-(1-benzofuran-2-yl)pentane-1,3-dione
CID 28896262
1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one
CID 114200671
1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone
CID 64636555
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
CID 76987759
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
N-(1-cyanoethyl)-1-benzofuran-2-carboxamide
CID 61119262
1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone
CID 107767760
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277
(2S)-1-(1-benzofuran-2-yl)-2-(ethylamino)propan-1-one
CID 171632707

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile?
The IUPAC name of 3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile (CID 63223390) is 3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile is CC(CC#N)N(C)CC(=O)c1cc2ccccc2o1.
What is the InChIKey of 3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile?
The InChIKey is GHFVOYHXBXLIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11(7-8-16)17(2)10-13(18)15-9-12-5-3-4-6-14(12)19-15/h3-6,9,11H,7,10H2,1-2H3.
What are the key properties of 3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile?
3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile has a molecular weight of 256.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-benzofuran-2-yl)-2-oxoethyl]-methylamino]butanenitrile is sourced from PubChem (CID 63223390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).