2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile

C15H20N2O — CID 116960717

IUPAC2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile
SMILESCNC(c1ccc2c(c1)CCO2)C(C#N)C(C)C
InChIInChI=1S/C15H20N2O/c1-10(2)13(9-16)15(17-3)12-4-5-14-11(8-12)6-7-18-14/h4-5,8,10,13,15,17H,6-7H2,1-3H3
InChIKeyFTPAGSFHZBBSHF-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.68
Rot. Bonds4

About 2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile

2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile (PubChem CID 116960717) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile
PubChem CID116960717
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile
SMILESCNC(c1ccc2c(c1)CCO2)C(C#N)C(C)C
InChIInChI=1S/C15H20N2O/c1-10(2)13(9-16)15(17-3)12-4-5-14-11(8-12)6-7-18-14/h4-5,8,10,13,15,17H,6-7H2,1-3H3
InChIKeyFTPAGSFHZBBSHF-UHFFFAOYSA-N
XLogP2.68
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
CID 79131894
1-(2,3-dihydro-1-benzofuran-5-yl)-1-N-methylpropane-1,2-diamine
CID 116948140
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)acetonitrile
CID 43804562
2-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropan-1-amine
CID 83154976
1-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylmethanediamine
CID 116954398
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylprop-2-yn-1-amine
CID 104995435
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-amine;hydrochloride
CID 86263152
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 43482586
1-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 116947980
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile
CID 60986622
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine
CID 105180217
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-dioxolan-2-yl)-N-methylethanamine
CID 103547142

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile (CID 116960717) is 2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile is CNC(c1ccc2c(c1)CCO2)C(C#N)C(C)C.
What is the InChIKey of 2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile?
The InChIKey is FTPAGSFHZBBSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10(2)13(9-16)15(17-3)12-4-5-14-11(8-12)6-7-18-14/h4-5,8,10,13,15,17H,6-7H2,1-3H3.
What are the key properties of 2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile?
2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile has a molecular weight of 244.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116960717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).