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

C17H24N2O2 — CID 106708821

IUPAC2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile
SMILESCNC1COc2cc(OCCCCC(C)(C)C#N)ccc21
InChIInChI=1S/C17H24N2O2/c1-17(2,12-18)8-4-5-9-20-13-6-7-14-15(19-3)11-21-16(14)10-13/h6-7,10,15,19H,4-5,8-9,11H2,1-3H3
InChIKeyLFIFAVNQAGWBKY-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.44
Rot. Bonds7

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

2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile (PubChem CID 106708821) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile
PubChem CID106708821
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile
SMILESCNC1COc2cc(OCCCCC(C)(C)C#N)ccc21
InChIInChI=1S/C17H24N2O2/c1-17(2,12-18)8-4-5-9-20-13-6-7-14-15(19-3)11-21-16(14)10-13/h6-7,10,15,19H,4-5,8-9,11H2,1-3H3
InChIKeyLFIFAVNQAGWBKY-UHFFFAOYSA-N
XLogP3.44
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile (CID 106708821) is 2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile is CNC1COc2cc(OCCCCC(C)(C)C#N)ccc21.
What is the InChIKey of 2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile?
The InChIKey is LFIFAVNQAGWBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2,12-18)8-4-5-9-20-13-6-7-14-15(19-3)11-21-16(14)10-13/h6-7,10,15,19H,4-5,8-9,11H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile?
2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile has a molecular weight of 288.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile is sourced from PubChem (CID 106708821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).