2-[1-benzofuran-3-yl(methyl)amino]acetonitrile

C11H10N2O — CID 115130924

IUPAC2-[1-benzofuran-3-yl(methyl)amino]acetonitrile
SMILESCN(CC#N)c1coc2ccccc12
InChIInChI=1S/C11H10N2O/c1-13(7-6-12)10-8-14-11-5-3-2-4-9(10)11/h2-5,8H,7H2,1H3
InChIKeyINPXNXXURRCNEN-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.39
Rot. Bonds2

About 2-[1-benzofuran-3-yl(methyl)amino]acetonitrile

2-[1-benzofuran-3-yl(methyl)amino]acetonitrile (PubChem CID 115130924) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[1-benzofuran-3-yl(methyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[1-benzofuran-3-yl(methyl)amino]acetonitrile
PubChem CID115130924
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-[1-benzofuran-3-yl(methyl)amino]acetonitrile
SMILESCN(CC#N)c1coc2ccccc12
InChIInChI=1S/C11H10N2O/c1-13(7-6-12)10-8-14-11-5-3-2-4-9(10)11/h2-5,8H,7H2,1H3
InChIKeyINPXNXXURRCNEN-UHFFFAOYSA-N
XLogP2.39
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N'-(1-benzofuran-3-yl)-N'-methylmethanediamine
CID 115225641
N-[(1-aminocyclopropyl)methyl]-N-methyl-1-benzofuran-3-amine
CID 115256590
N-(1-benzofuran-3-yl)-3-cyano-N-methylpropanamide
CID 115173717
N'-(1-benzofuran-3-yl)-N',2,2-trimethylpropane-1,3-diamine
CID 115199967
3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile
CID 116909994
5-[1-benzofuran-3-yl(methyl)amino]pentan-2-one
CID 115236413
2-[[1-benzofuran-3-yl(methyl)amino]methyl]-3-methylbutan-1-ol
CID 115252002
N-methyl-N-(piperidin-4-ylmethyl)-1-benzofuran-3-amine
CID 115209916
N-(1-benzofuran-3-yl)-2-cyano-N,3-dimethylbutanamide
CID 115188587
3-(1-benzofuran-3-yl)-3-(methylamino)propanenitrile
CID 116955216
4-N-(1-benzofuran-3-yl)-1-N,4-N-dimethylbenzene-1,4-diamine
CID 117041404
6-[1-benzofuran-3-yl(methyl)amino]-2-methylpyrimidine-4-carbonitrile
CID 115143279

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzofuran-3-yl(methyl)amino]acetonitrile?
The IUPAC name of 2-[1-benzofuran-3-yl(methyl)amino]acetonitrile (CID 115130924) is 2-[1-benzofuran-3-yl(methyl)amino]acetonitrile.
What is the SMILES notation for 2-[1-benzofuran-3-yl(methyl)amino]acetonitrile?
The canonical SMILES for 2-[1-benzofuran-3-yl(methyl)amino]acetonitrile is CN(CC#N)c1coc2ccccc12.
What is the InChIKey of 2-[1-benzofuran-3-yl(methyl)amino]acetonitrile?
The InChIKey is INPXNXXURRCNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-13(7-6-12)10-8-14-11-5-3-2-4-9(10)11/h2-5,8H,7H2,1H3.
What are the key properties of 2-[1-benzofuran-3-yl(methyl)amino]acetonitrile?
2-[1-benzofuran-3-yl(methyl)amino]acetonitrile has a molecular weight of 186.21 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzofuran-3-yl(methyl)amino]acetonitrile is sourced from PubChem (CID 115130924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).