4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile

C17H13ClN2O — CID 62072398

IUPAC4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile
SMILESCc1c(C(N)c2ccc(C#N)cc2)oc2ccc(Cl)cc12
InChIInChI=1S/C17H13ClN2O/c1-10-14-8-13(18)6-7-15(14)21-17(10)16(20)12-4-2-11(9-19)3-5-12/h2-8,16H,20H2,1H3
InChIKeyILDQSGHBHJXVPJ-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.31
Rot. Bonds2

About 4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile

4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile (PubChem CID 62072398) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile
PubChem CID62072398
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile
SMILESCc1c(C(N)c2ccc(C#N)cc2)oc2ccc(Cl)cc12
InChIInChI=1S/C17H13ClN2O/c1-10-14-8-13(18)6-7-15(14)21-17(10)16(20)12-4-2-11(9-19)3-5-12/h2-8,16H,20H2,1H3
InChIKeyILDQSGHBHJXVPJ-UHFFFAOYSA-N
XLogP4.31
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile (CID 62072398) is 4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile is Cc1c(C(N)c2ccc(C#N)cc2)oc2ccc(Cl)cc12.
What is the InChIKey of 4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile?
The InChIKey is ILDQSGHBHJXVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-10-14-8-13(18)6-7-15(14)21-17(10)16(20)12-4-2-11(9-19)3-5-12/h2-8,16H,20H2,1H3.
What are the key properties of 4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile?
4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile has a molecular weight of 296.76 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile is sourced from PubChem (CID 62072398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).