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

C16H13ClN2O — CID 43804307

IUPAC4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H13ClN2O/c17-14-3-2-13(9-18)15(8-14)19-10-11-1-4-16-12(7-11)5-6-20-16/h1-4,7-8,19H,5-6,10H2
InChIKeyMMXCXZABDKOIJJ-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.76
Rot. Bonds3

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

4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile (PubChem CID 43804307) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
PubChem CID43804307
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H13ClN2O/c17-14-3-2-13(9-18)15(8-14)19-10-11-1-4-16-12(7-11)5-6-20-16/h1-4,7-8,19H,5-6,10H2
InChIKeyMMXCXZABDKOIJJ-UHFFFAOYSA-N
XLogP3.76
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline
CID 107631667
4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline
CID 43804323
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile
CID 103756683
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,5-difluoroaniline
CID 43804025
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804098
2,3-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804211
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile
CID 65341237
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140
3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline
CID 107572629
2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
CID 43681464
1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-fluorobenzene-1,2-diamine
CID 115127091

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile (CID 43804307) is 4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile is N#Cc1ccc(Cl)cc1NCc1ccc2c(c1)CCO2.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile?
The InChIKey is MMXCXZABDKOIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c17-14-3-2-13(9-18)15(8-14)19-10-11-1-4-16-12(7-11)5-6-20-16/h1-4,7-8,19H,5-6,10H2.
What are the key properties of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile?
4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile has a molecular weight of 284.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 43804307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).