3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile

C16H14N2O — CID 63378992

IUPAC3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNC2COc3ccccc32)c1
InChIInChI=1S/C16H14N2O/c17-9-12-4-3-5-13(8-12)10-18-15-11-19-16-7-2-1-6-14(15)16/h1-8,15,18H,10-11H2
InChIKeyVQCVRWJIRMIVCH-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.78
Rot. Bonds3

About 3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile

3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile (PubChem CID 63378992) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile
PubChem CID63378992
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNC2COc3ccccc32)c1
InChIInChI=1S/C16H14N2O/c17-9-12-4-3-5-13(8-12)10-18-15-11-19-16-7-2-1-6-14(15)16/h1-8,15,18H,10-11H2
InChIKeyVQCVRWJIRMIVCH-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]benzonitrile
CID 79226743
3-(2,3-dihydro-1-benzofuran-3-ylamino)benzonitrile
CID 104663697
3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzonitrile
CID 43181888
3-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzonitrile
CID 22608163
N-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378996
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-amine
CID 63378858
3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile
CID 60918207
3-[[[3-(2-fluorophenyl)cyclobutyl]amino]methyl]benzonitrile
CID 60919127
N-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378811
4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile
CID 124542936
N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378673
3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile
CID 43208274

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile (CID 63378992) is 3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile is N#Cc1cccc(CNC2COc3ccccc32)c1.
What is the InChIKey of 3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile?
The InChIKey is VQCVRWJIRMIVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c17-9-12-4-3-5-13(8-12)10-18-15-11-19-16-7-2-1-6-14(15)16/h1-8,15,18H,10-11H2.
What are the key properties of 3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile?
3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile is sourced from PubChem (CID 63378992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).