2-(1-benzofuran-3-ylmethylamino)propanenitrile

C12H12N2O — CID 115130217

IUPAC2-(1-benzofuran-3-ylmethylamino)propanenitrile
SMILESCC(C#N)NCc1coc2ccccc12
InChIInChI=1S/C12H12N2O/c1-9(6-13)14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14H,7H2,1H3
InChIKeyIUBVRNATHCDNEA-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.43
Rot. Bonds3

About 2-(1-benzofuran-3-ylmethylamino)propanenitrile

2-(1-benzofuran-3-ylmethylamino)propanenitrile (PubChem CID 115130217) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-(1-benzofuran-3-ylmethylamino)propanenitrile.

Molecular Properties

Compound Name2-(1-benzofuran-3-ylmethylamino)propanenitrile
PubChem CID115130217
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-(1-benzofuran-3-ylmethylamino)propanenitrile
SMILESCC(C#N)NCc1coc2ccccc12
InChIInChI=1S/C12H12N2O/c1-9(6-13)14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14H,7H2,1H3
InChIKeyIUBVRNATHCDNEA-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzofuran-3-ylmethylamino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine
CID 114414908
N-(1-benzofuran-3-ylmethyl)pent-4-yn-2-amine
CID 115750447
N-(1-benzofuran-3-ylmethyl)but-3-en-2-amine
CID 115750474
N-(1-benzofuran-3-ylmethyl)-1-phenylpropan-2-amine
CID 80700525
N-(1-benzofuran-3-ylmethyl)-1-cyclopropylethanamine
CID 79690307
2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile
CID 115129363
2-N-(1-benzofuran-3-ylmethyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 80701303
N-(1-benzofuran-3-ylmethyl)-1,1-dicyclopropylmethanamine
CID 80700753
N-(1-benzofuran-3-ylmethyl)-4-methylsulfanylbutan-2-amine
CID 115750426
(1R)-N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 81354686
2-(1H-indol-3-ylmethylamino)propanenitrile
CID 115130152
N-(1-benzofuran-3-ylmethyl)octan-2-amine
CID 80700860

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-ylmethylamino)propanenitrile?
The IUPAC name of 2-(1-benzofuran-3-ylmethylamino)propanenitrile (CID 115130217) is 2-(1-benzofuran-3-ylmethylamino)propanenitrile.
What is the SMILES notation for 2-(1-benzofuran-3-ylmethylamino)propanenitrile?
The canonical SMILES for 2-(1-benzofuran-3-ylmethylamino)propanenitrile is CC(C#N)NCc1coc2ccccc12.
What is the InChIKey of 2-(1-benzofuran-3-ylmethylamino)propanenitrile?
The InChIKey is IUBVRNATHCDNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-9(6-13)14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14H,7H2,1H3.
What are the key properties of 2-(1-benzofuran-3-ylmethylamino)propanenitrile?
2-(1-benzofuran-3-ylmethylamino)propanenitrile has a molecular weight of 200.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-ylmethylamino)propanenitrile is sourced from PubChem (CID 115130217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).