3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile

C13H16N2O — CID 7335000

IUPAC3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile
SMILESCN(CCC#N)C[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C13H16N2O/c1-15(8-4-7-14)10-12-9-11-5-2-3-6-13(11)16-12/h2-3,5-6,12H,4,8-10H2,1H3/t12-/m0/s1
InChIKeyINXRVEKNXIXFOW-LBPRGKRZSA-N
MW216.28 g/mol
LogP1.84
Rot. Bonds4

About 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile

3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile (PubChem CID 7335000) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile
PubChem CID7335000
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile
SMILESCN(CCC#N)C[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C13H16N2O/c1-15(8-4-7-14)10-12-9-11-5-2-3-6-13(11)16-12/h2-3,5-6,12H,4,8-10H2,1H3/t12-/m0/s1
InChIKeyINXRVEKNXIXFOW-LBPRGKRZSA-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

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Related Compounds

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
2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile
CID 66363771
4-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]benzonitrile
CID 66364156
methyl 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanoate
CID 66364601
2-(2-bromoethoxy)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylethanamine
CID 114242597
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',2-dimethylpropane-1,3-diamine
CID 66346636
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)-N-methylpropan-1-amine
CID 124847386
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79651888
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile
CID 79226206
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]-2-methylpropanimidamide
CID 66364753

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile?
The IUPAC name of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile (CID 7335000) is 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile is CN(CCC#N)C[C@@H]1Cc2ccccc2O1.
What is the InChIKey of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile?
The InChIKey is INXRVEKNXIXFOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O/c1-15(8-4-7-14)10-12-9-11-5-2-3-6-13(11)16-12/h2-3,5-6,12H,4,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile?
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile 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 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile is sourced from PubChem (CID 7335000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).