2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile

C16H22N2O — CID 64509300

IUPAC2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile
SMILESCC(C)CNC(C#N)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H22N2O/c1-11(2)10-18-14(9-17)13-7-5-6-12-8-16(3,4)19-15(12)13/h5-7,11,14,18H,8,10H2,1-4H3
InChIKeyWJRSQIQLXSBIRP-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.21
Rot. Bonds4

About 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile (PubChem CID 64509300) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile.

Molecular Properties

Compound Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile
PubChem CID64509300
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile
SMILESCC(C)CNC(C#N)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H22N2O/c1-11(2)10-18-14(9-17)13-7-5-6-12-8-16(3,4)19-15(12)13/h5-7,11,14,18H,8,10H2,1-4H3
InChIKeyWJRSQIQLXSBIRP-UHFFFAOYSA-N
XLogP3.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 64507716
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 64509506
2-(diethylamino)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetonitrile
CID 64509980
2-(2,3-difluorophenyl)-2-(2-methylpropylamino)acetonitrile
CID 63669621
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 117314266
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propylamino)ethanol
CID 64512125
[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855724
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2,2,2-trifluoroethylamino)ethanol
CID 64510371
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701
2-(2-methylpropylamino)-2-quinolin-8-ylacetonitrile
CID 63967901
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)propan-2-amine
CID 64508577
methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate
CID 64507724

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile?
The IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile (CID 64509300) is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile.
What is the SMILES notation for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile?
The canonical SMILES for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile is CC(C)CNC(C#N)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile?
The InChIKey is WJRSQIQLXSBIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11(2)10-18-14(9-17)13-7-5-6-12-8-16(3,4)19-15(12)13/h5-7,11,14,18H,8,10H2,1-4H3.
What are the key properties of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile?
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile is sourced from PubChem (CID 64509300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).