4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile

C17H15ClN2O — CID 106700898

IUPAC4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile
SMILESCC1(C)Oc2ccccc2C1Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C17H15ClN2O/c1-17(2)16(13-5-3-4-6-15(13)21-17)20-14-9-12(18)8-7-11(14)10-19/h3-9,16,20H,1-2H3
InChIKeyMBGSTOREPWQVCY-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.54
Rot. Bonds2

About 4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile

4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile (PubChem CID 106700898) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile
PubChem CID106700898
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile
SMILESCC1(C)Oc2ccccc2C1Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C17H15ClN2O/c1-17(2)16(13-5-3-4-6-15(13)21-17)20-14-9-12(18)8-7-11(14)10-19/h3-9,16,20H,1-2H3
InChIKeyMBGSTOREPWQVCY-UHFFFAOYSA-N
XLogP4.54
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700731
N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 107591738
4-chloro-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile
CID 43681675
N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701301
N-(4-fluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700737
4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 64686504
N-[(2,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701159
4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43681600
N-(3-fluoro-5-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701244
4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817293
4-chloro-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile
CID 64862843
N-(2,2-dimethyl-3H-1-benzofuran-3-yl)-2-ethoxypyridin-3-amine
CID 106700917

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile (CID 106700898) is 4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile is CC1(C)Oc2ccccc2C1Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile?
The InChIKey is MBGSTOREPWQVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-17(2)16(13-5-3-4-6-15(13)21-17)20-14-9-12(18)8-7-11(14)10-19/h3-9,16,20H,1-2H3.
What are the key properties of 4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile?
4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile has a molecular weight of 298.77 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile is sourced from PubChem (CID 106700898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).