3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile

C18H16N2O — CID 63990555

IUPAC3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile
SMILESCc1ccc2oc(C(N)c3cccc(C#N)c3)c(C)c2c1
InChIInChI=1S/C18H16N2O/c1-11-6-7-16-15(8-11)12(2)18(21-16)17(20)14-5-3-4-13(9-14)10-19/h3-9,17H,20H2,1-2H3
InChIKeyFPLQSSSLFHWUMW-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.97
Rot. Bonds2

About 3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile

3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile (PubChem CID 63990555) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile
PubChem CID63990555
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile
SMILESCc1ccc2oc(C(N)c3cccc(C#N)c3)c(C)c2c1
InChIInChI=1S/C18H16N2O/c1-11-6-7-16-15(8-11)12(2)18(21-16)17(20)14-5-3-4-13(9-14)10-19/h3-9,17H,20H2,1-2H3
InChIKeyFPLQSSSLFHWUMW-UHFFFAOYSA-N
XLogP3.97
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile?
The IUPAC name of 3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile (CID 63990555) is 3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile is Cc1ccc2oc(C(N)c3cccc(C#N)c3)c(C)c2c1.
What is the InChIKey of 3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile?
The InChIKey is FPLQSSSLFHWUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-11-6-7-16-15(8-11)12(2)18(21-16)17(20)14-5-3-4-13(9-14)10-19/h3-9,17H,20H2,1-2H3.
What are the key properties of 3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile?
3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(3,5-dimethyl-1-benzofuran-2-yl)methyl]benzonitrile is sourced from PubChem (CID 63990555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).