3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile

C13H14N2O — CID 116909994

IUPAC3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile
SMILESCN(C)C(CC#N)c1coc2ccccc12
InChIInChI=1S/C13H14N2O/c1-15(2)12(7-8-14)11-9-16-13-6-4-3-5-10(11)13/h3-6,9,12H,7H2,1-2H3
InChIKeyNYOZPPAVAPBEDR-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.95
Rot. Bonds3

About 3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile

3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile (PubChem CID 116909994) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile
PubChem CID116909994
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile
SMILESCN(C)C(CC#N)c1coc2ccccc12
InChIInChI=1S/C13H14N2O/c1-15(2)12(7-8-14)11-9-16-13-6-4-3-5-10(11)13/h3-6,9,12H,7H2,1-2H3
InChIKeyNYOZPPAVAPBEDR-UHFFFAOYSA-N
XLogP2.95
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile
CID 116955216
1-(1-benzofuran-3-yl)-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 116905955
1-(1-benzofuran-3-yl)-N,N-dimethylethanamine
CID 116914687
2-(1-benzofuran-3-yl)-2-(methylamino)acetonitrile
CID 116955062
2-[1-benzofuran-3-yl(methyl)amino]acetonitrile
CID 115130924
2-(1-benzofuran-3-yl)-3-methylbutanenitrile
CID 116964671
1-(1-benzofuran-3-yl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914399
1-(1-benzofuran-3-yl)-N,N,2,2-tetramethylbutane-1,4-diamine
CID 116905700
1-(1-benzofuran-3-yl)-N,N-dimethyl-1-[1-(methylaminomethyl)cyclopropyl]methanamine
CID 116912387
1-[1-(aminomethyl)cyclopropyl]-1-(1-benzofuran-3-yl)-N,N-dimethylmethanamine
CID 116912315
2-(1-benzofuran-3-yl)propan-1-ol
CID 23614436
2-(1-benzofuran-3-ylmethylamino)propanenitrile
CID 115130217

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile?
The IUPAC name of 3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile (CID 116909994) is 3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile?
The canonical SMILES for 3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile is CN(C)C(CC#N)c1coc2ccccc12.
What is the InChIKey of 3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile?
The InChIKey is NYOZPPAVAPBEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-15(2)12(7-8-14)11-9-16-13-6-4-3-5-10(11)13/h3-6,9,12H,7H2,1-2H3.
What are the key properties of 3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile?
3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile has a molecular weight of 214.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile is sourced from PubChem (CID 116909994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).