4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile

C16H11ClN2O — CID 107807472

IUPAC4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCc2cc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C16H11ClN2O/c17-14-7-11(9-18)5-6-15(14)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-8,19H,10H2
InChIKeyMZPYRTPXLJQAAN-UHFFFAOYSA-N
MW282.73 g/mol
LogP4.57
Rot. Bonds3

About 4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile

4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile (PubChem CID 107807472) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is 4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile
PubChem CID107807472
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCc2cc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C16H11ClN2O/c17-14-7-11(9-18)5-6-15(14)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-8,19H,10H2
InChIKeyMZPYRTPXLJQAAN-UHFFFAOYSA-N
XLogP4.57
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 107807498
5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 63094624
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
N-(1-benzofuran-2-ylmethyl)-2,4-dibromoaniline
CID 43683009
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807802
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile
CID 107807636
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline
CID 43742194
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile?
The IUPAC name of 4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile (CID 107807472) is 4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile is N#Cc1ccc(NCc2cc3ccccc3o2)c(Cl)c1.
What is the InChIKey of 4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile?
The InChIKey is MZPYRTPXLJQAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O/c17-14-7-11(9-18)5-6-15(14)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-8,19H,10H2.
What are the key properties of 4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile?
4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile has a molecular weight of 282.73 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile is sourced from PubChem (CID 107807472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).