2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile

C16H22N2O2 — CID 64725603

IUPAC2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H22N2O2/c1-11(8-16(4,18)10-17)19-13-7-5-6-12-9-15(2,3)20-14(12)13/h5-7,11H,8-9,18H2,1-4H3
InChIKeyQCYWFTODJXANEY-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.80
Rot. Bonds4

About 2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile

2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile (PubChem CID 64725603) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile
PubChem CID64725603
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H22N2O2/c1-11(8-16(4,18)10-17)19-13-7-5-6-12-9-15(2,3)20-14(12)13/h5-7,11H,8-9,18H2,1-4H3
InChIKeyQCYWFTODJXANEY-UHFFFAOYSA-N
XLogP2.80
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile?
The IUPAC name of 2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile (CID 64725603) is 2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile?
The canonical SMILES for 2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile is CC(CC(C)(N)C#N)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile?
The InChIKey is QCYWFTODJXANEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(8-16(4,18)10-17)19-13-7-5-6-12-9-15(2,3)20-14(12)13/h5-7,11H,8-9,18H2,1-4H3.
What are the key properties of 2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile?
2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile has a molecular weight of 274.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylpentanenitrile is sourced from PubChem (CID 64725603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).