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

C13H16N2O — CID 79226604

IUPAC2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile
SMILESCCN(CC#N)CC1COc2ccccc21
InChIInChI=1S/C13H16N2O/c1-2-15(8-7-14)9-11-10-16-13-6-4-3-5-12(11)13/h3-6,11H,2,8-10H2,1H3
InChIKeyHMYRMVYEDIQTTR-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.01
Rot. Bonds4

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

2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile (PubChem CID 79226604) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile
PubChem CID79226604
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile
SMILESCCN(CC#N)CC1COc2ccccc21
InChIInChI=1S/C13H16N2O/c1-2-15(8-7-14)9-11-10-16-13-6-4-3-5-12(11)13/h3-6,11H,2,8-10H2,1H3
InChIKeyHMYRMVYEDIQTTR-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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

3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile
CID 79226206
3-(2,3-dihydro-1-benzofuran-3-yl)propanenitrile
CID 79229340
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 79229408
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 106638708
2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile
CID 66363771
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 79226973
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile
CID 79218364
1-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propan-2-ol
CID 79229669
1-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-N-methylpropane-1,2-diamine
CID 79230396
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-2-methylpropan-1-ol
CID 113476276
2-chloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methylpropan-1-amine
CID 79229839
3-benzyl-2,3-dihydro-1-benzofuran
CID 11356275

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile?
The IUPAC name of 2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile (CID 79226604) is 2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile.
What is the SMILES notation for 2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile?
The canonical SMILES for 2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile is CCN(CC#N)CC1COc2ccccc21.
What is the InChIKey of 2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile?
The InChIKey is HMYRMVYEDIQTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-15(8-7-14)9-11-10-16-13-6-4-3-5-12(11)13/h3-6,11H,2,8-10H2,1H3.
What are the key properties of 2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile?
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.01, 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-3-ylmethyl(ethyl)amino]acetonitrile is sourced from PubChem (CID 79226604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).