3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile

C13H16N2O — CID 79226206

IUPAC3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile
SMILESCN(CCC#N)CC1COc2ccccc21
InChIInChI=1S/C13H16N2O/c1-15(8-4-7-14)9-11-10-16-13-6-3-2-5-12(11)13/h2-3,5-6,11H,4,8-10H2,1H3
InChIKeyIVKAMVCOXMSCSR-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.01
Rot. Bonds4

About 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile

3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile (PubChem CID 79226206) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile
PubChem CID79226206
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile
SMILESCN(CCC#N)CC1COc2ccccc21
InChIInChI=1S/C13H16N2O/c1-15(8-4-7-14)9-11-10-16-13-6-3-2-5-12(11)13/h2-3,5-6,11H,4,8-10H2,1H3
InChIKeyIVKAMVCOXMSCSR-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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-3-yl)propanenitrile
CID 79229340
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile
CID 79226604
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide
CID 79229464
2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methylethanamine
CID 114242583
1-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propan-2-ol
CID 79229669
2-chloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methylpropan-1-amine
CID 79229839
1-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-N-methylpropane-1,2-diamine
CID 79230396
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methyl-2-piperazin-1-ylethanamine
CID 79229248
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanenitrile
CID 3112650
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile
CID 7335000
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-2-methylpropan-1-ol
CID 113476276
3-benzyl-2,3-dihydro-1-benzofuran
CID 11356275

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile?
The IUPAC name of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile (CID 79226206) is 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile.
What is the SMILES notation for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile?
The canonical SMILES for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile is CN(CCC#N)CC1COc2ccccc21.
What is the InChIKey of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile?
The InChIKey is IVKAMVCOXMSCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-15(8-4-7-14)9-11-10-16-13-6-3-2-5-12(11)13/h2-3,5-6,11H,4,8-10H2,1H3.
What are the key properties of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile?
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile 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 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile is sourced from PubChem (CID 79226206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).