4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile

C16H14N2O — CID 43804098

IUPAC4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C16H14N2O/c17-10-12-1-4-15(5-2-12)18-11-13-3-6-16-14(9-13)7-8-19-16/h1-6,9,18H,7-8,11H2
InChIKeyWCFWDFBAMTXKPL-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.11
Rot. Bonds3

About 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile

4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile (PubChem CID 43804098) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
PubChem CID43804098
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C16H14N2O/c17-10-12-1-4-15(5-2-12)18-11-13-3-6-16-14(9-13)7-8-19-16/h1-6,9,18H,7-8,11H2
InChIKeyWCFWDFBAMTXKPL-UHFFFAOYSA-N
XLogP3.11
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile
CID 103756683
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dimethylaniline
CID 43804100
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile
CID 65341237
4-(difluoromethylsulfanyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804285
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline
CID 43803944
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 62097571
N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
CID 63333075
4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804307
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-ethylpyrazol-4-amine
CID 43804263
3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline
CID 107572629
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile (CID 43804098) is 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2ccc3c(c2)CCO3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile?
The InChIKey is WCFWDFBAMTXKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c17-10-12-1-4-15(5-2-12)18-11-13-3-6-16-14(9-13)7-8-19-16/h1-6,9,18H,7-8,11H2.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile?
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 43804098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).