2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile

C13H14N2O — CID 115129363

IUPAC2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile
SMILESCC(C)(C#N)NCc1coc2ccccc12
InChIInChI=1S/C13H14N2O/c1-13(2,9-14)15-7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8,15H,7H2,1-2H3
InChIKeyPHHBYSQKDFORTA-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.82
Rot. Bonds3

About 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile

2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile (PubChem CID 115129363) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile
PubChem CID115129363
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile
SMILESCC(C)(C#N)NCc1coc2ccccc12
InChIInChI=1S/C13H14N2O/c1-13(2,9-14)15-7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8,15H,7H2,1-2H3
InChIKeyPHHBYSQKDFORTA-UHFFFAOYSA-N
XLogP2.82
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-(1-benzofuran-3-ylmethyl)-1-N,2-dimethylpropane-1,2-diamine
CID 115132762
N-(1-benzofuran-3-ylmethyl)-2-cyclopropylpropan-2-amine
CID 103826314
2-(1-benzofuran-3-ylmethylamino)-2-methylbutan-1-ol
CID 80701889
2-(1-benzofuran-3-ylmethylamino)propanenitrile
CID 115130217
methyl 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanoate
CID 80700686
N-(1-benzofuran-3-ylmethyl)-2-fluoroaniline
CID 80701548
2-[(2-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 28702608
2-[2-(1-benzofuran-3-ylmethylamino)phenyl]acetamide
CID 80700430
4-(1-benzofuran-3-ylmethylamino)cyclohexane-1-carbonitrile
CID 115150174
N-(1-benzofuran-3-ylmethyl)-2,2-dimethylbutane-1,4-diamine
CID 115204462
N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline
CID 80701190
1-(1-benzofuran-3-yl)-N-(methoxymethyl)methanamine
CID 115258609

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile?
The IUPAC name of 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile (CID 115129363) is 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile?
The canonical SMILES for 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile is CC(C)(C#N)NCc1coc2ccccc12.
What is the InChIKey of 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile?
The InChIKey is PHHBYSQKDFORTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-13(2,9-14)15-7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8,15H,7H2,1-2H3.
What are the key properties of 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile?
2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile has a molecular weight of 214.27 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile is sourced from PubChem (CID 115129363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).