2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile

C13H16N2O — CID 66363771

IUPAC2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile
SMILESCCN(CC#N)CC1Cc2ccccc2O1
InChIInChI=1S/C13H16N2O/c1-2-15(8-7-14)10-12-9-11-5-3-4-6-13(11)16-12/h3-6,12H,2,8-10H2,1H3
InChIKeyDRXQIMYGABCIAG-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.84
Rot. Bonds4

About 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile

2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile (PubChem CID 66363771) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile
PubChem CID66363771
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile
SMILESCCN(CC#N)CC1Cc2ccccc2O1
InChIInChI=1S/C13H16N2O/c1-2-15(8-7-14)10-12-9-11-5-3-4-6-13(11)16-12/h3-6,12H,2,8-10H2,1H3
InChIKeyDRXQIMYGABCIAG-UHFFFAOYSA-N
XLogP1.84
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile 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

3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile
CID 7335000
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanenitrile
CID 3112650
1-(2,3-dihydro-1-benzofuran-2-yl)-N,N-dimethylmethanamine
CID 2842479
2-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanenitrile
CID 66363965
4-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]benzonitrile
CID 66364156
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 54895983
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile
CID 79226604
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106636121
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl-ethylazanium
CID 7071467
1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylmethanamine
CID 91843062
2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-ethyl-2-methylbutane-1,2-diamine
CID 66346641
4-(aminomethyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylaniline
CID 66346823

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile?
The IUPAC name of 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile (CID 66363771) is 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile.
What is the SMILES notation for 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile?
The canonical SMILES for 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile is CCN(CC#N)CC1Cc2ccccc2O1.
What is the InChIKey of 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile?
The InChIKey is DRXQIMYGABCIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-15(8-7-14)10-12-9-11-5-3-4-6-13(11)16-12/h3-6,12H,2,8-10H2,1H3.
What are the key properties of 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile?
2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile is sourced from PubChem (CID 66363771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).