2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile

C17H16N2O — CID 60986622

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile
SMILESCc1ccc(NC(C#N)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C17H16N2O/c1-12-2-5-15(6-3-12)19-16(11-18)13-4-7-17-14(10-13)8-9-20-17/h2-7,10,16,19H,8-9H2,1H3
InChIKeyOVBQQHXAQZMQFK-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.61
Rot. Bonds3

About 2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile

2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile (PubChem CID 60986622) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile
PubChem CID60986622
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile
SMILESCc1ccc(NC(C#N)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C17H16N2O/c1-12-2-5-15(6-3-12)19-16(11-18)13-4-7-17-14(10-13)8-9-20-17/h2-7,10,16,19H,8-9H2,1H3
InChIKeyOVBQQHXAQZMQFK-UHFFFAOYSA-N
XLogP3.61
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyanilino)acetonitrile
CID 61004887
2-(3,4-dimethylphenyl)-2-(4-methylanilino)acetonitrile
CID 54886362
(1R)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81347474
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 43482586
2-(cyclohexylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 54894336
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)acetonitrile
CID 43804562
3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
CID 79131894
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylprop-2-yn-1-amine
CID 104995435
2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile
CID 116960717
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile
CID 60987645
1-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylmethanediamine
CID 116954398

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile (CID 60986622) is 2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile is Cc1ccc(NC(C#N)c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile?
The InChIKey is OVBQQHXAQZMQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-12-2-5-15(6-3-12)19-16(11-18)13-4-7-17-14(10-13)8-9-20-17/h2-7,10,16,19H,8-9H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile?
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylanilino)acetonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.61, 3 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)-2-(4-methylanilino)acetonitrile is sourced from PubChem (CID 60986622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).