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

C12H12N2O — CID 116955216

IUPAC3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile
SMILESCNC(CC#N)c1coc2ccccc12
InChIInChI=1S/C12H12N2O/c1-14-11(6-7-13)10-8-15-12-5-3-2-4-9(10)12/h2-5,8,11,14H,6H2,1H3
InChIKeyYGSDQABLJGDDMO-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.61
Rot. Bonds3

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

3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile (PubChem CID 116955216) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile
PubChem CID116955216
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile
SMILESCNC(CC#N)c1coc2ccccc12
InChIInChI=1S/C12H12N2O/c1-14-11(6-7-13)10-8-15-12-5-3-2-4-9(10)12/h2-5,8,11,14H,6H2,1H3
InChIKeyYGSDQABLJGDDMO-UHFFFAOYSA-N
XLogP2.61
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile
CID 116909994
1-(1-benzofuran-3-yl)-N,N'-dimethylbutane-1,4-diamine
CID 116949513
2-(1-benzofuran-3-yl)-2-(methylamino)acetonitrile
CID 116955062
3-(2-fluorophenyl)-3-(methylamino)propanenitrile
CID 116955204
1-(1-benzofuran-3-yl)-N-methyloct-7-en-1-amine
CID 107009609
2-(1-benzofuran-3-yl)-3-methylbutanenitrile
CID 116964671
1-(1-benzofuran-3-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961416
2-[1-benzofuran-3-yl(methyl)amino]acetonitrile
CID 115130924
[1-(1-benzofuran-3-yl)-3-methylbut-3-enyl]hydrazine
CID 105262533
2-(1-benzofuran-3-yl)propan-1-ol
CID 23614436
2-(1-benzofuran-3-ylmethylamino)propanenitrile
CID 115130217
2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid
CID 116959746

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile?
The IUPAC name of 3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile (CID 116955216) is 3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile?
The canonical SMILES for 3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile is CNC(CC#N)c1coc2ccccc12.
What is the InChIKey of 3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile?
The InChIKey is YGSDQABLJGDDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-14-11(6-7-13)10-8-15-12-5-3-2-4-9(10)12/h2-5,8,11,14H,6H2,1H3.
What are the key properties of 3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile?
3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile has a molecular weight of 200.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile is sourced from PubChem (CID 116955216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).