2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile

C12H14N2O2 — CID 63097438

IUPAC2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile
SMILESCNC1COc2cc(OC(C)C#N)ccc21
InChIInChI=1S/C12H14N2O2/c1-8(6-13)16-9-3-4-10-11(14-2)7-15-12(10)5-9/h3-5,8,11,14H,7H2,1-2H3
InChIKeyXFVVXLMCZMPMGL-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.63
Rot. Bonds3

About 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile

2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile (PubChem CID 63097438) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile.

Molecular Properties

Compound Name2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile
PubChem CID63097438
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile
SMILESCNC1COc2cc(OC(C)C#N)ccc21
InChIInChI=1S/C12H14N2O2/c1-8(6-13)16-9-3-4-10-11(14-2)7-15-12(10)5-9/h3-5,8,11,14H,7H2,1-2H3
InChIKeyXFVVXLMCZMPMGL-UHFFFAOYSA-N
XLogP1.63
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile?
The IUPAC name of 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile (CID 63097438) is 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile.
What is the SMILES notation for 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile?
The canonical SMILES for 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile is CNC1COc2cc(OC(C)C#N)ccc21.
What is the InChIKey of 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile?
The InChIKey is XFVVXLMCZMPMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(6-13)16-9-3-4-10-11(14-2)7-15-12(10)5-9/h3-5,8,11,14H,7H2,1-2H3.
What are the key properties of 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile?
2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile has a molecular weight of 218.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile is sourced from PubChem (CID 63097438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).