4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile

C16H11ClN2O — CID 114321373

IUPAC4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(N)c2cc3c(Cl)cccc3o2)cc1
InChIInChI=1S/C16H11ClN2O/c17-13-2-1-3-14-12(13)8-15(20-14)16(19)11-6-4-10(9-18)5-7-11/h1-8,16H,19H2
InChIKeyRSYDBIQRVQSOEX-UHFFFAOYSA-N
MW282.73 g/mol
LogP4.01
Rot. Bonds2

About 4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile

4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile (PubChem CID 114321373) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is 4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile
PubChem CID114321373
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(N)c2cc3c(Cl)cccc3o2)cc1
InChIInChI=1S/C16H11ClN2O/c17-13-2-1-3-14-12(13)8-15(20-14)16(19)11-6-4-10(9-18)5-7-11/h1-8,16H,19H2
InChIKeyRSYDBIQRVQSOEX-UHFFFAOYSA-N
XLogP4.01
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1-benzofuran-2-yl)-(4-chlorophenyl)methanamine
CID 114321372
(4-chloro-1-benzofuran-2-yl)-(4-fluorophenyl)methanamine
CID 114321381
(4-bromophenyl)-(4-chloro-1-benzofuran-2-yl)methanamine
CID 114321349
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile
CID 62072398
(4-chloro-1-benzofuran-2-yl)-(2-chloro-4-fluorophenyl)methanamine
CID 114321348
(4-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methanamine
CID 106758771
2-(4-chloro-1-benzofuran-2-yl)propan-1-amine
CID 117119913
(4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 114321377
4-[2-(2,6-dichlorophenoxy)-1-hydroxyethyl]benzonitrile
CID 109414040
4-(1-aminoethyl)benzonitrile
CID 11544790
1-benzofuran-2-yl-(2,3-dichlorophenyl)methanamine
CID 63091124

Frequently Asked Questions

What is the IUPAC name of 4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile (CID 114321373) is 4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile is N#Cc1ccc(C(N)c2cc3c(Cl)cccc3o2)cc1.
What is the InChIKey of 4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile?
The InChIKey is RSYDBIQRVQSOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O/c17-13-2-1-3-14-12(13)8-15(20-14)16(19)11-6-4-10(9-18)5-7-11/h1-8,16H,19H2.
What are the key properties of 4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile?
4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile has a molecular weight of 282.73 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(4-chloro-1-benzofuran-2-yl)methyl]benzonitrile is sourced from PubChem (CID 114321373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).