4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile

C22H20N2O — CID 71460230

IUPAC4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile
SMILESCc1cc(C)c(Oc2cccc(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIInChI=1S/C22H20N2O/c1-15-11-16(2)22(17(3)12-15)25-21-6-4-5-20(13-21)24-19-9-7-18(14-23)8-10-19/h4-13,24H,1-3H3
InChIKeyQXCJABYMJOYMRO-UHFFFAOYSA-N
MW328.42 g/mol
LogP6.02
Rot. Bonds4

About 4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile

4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile (PubChem CID 71460230) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile
PubChem CID71460230
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile
SMILESCc1cc(C)c(Oc2cccc(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIInChI=1S/C22H20N2O/c1-15-11-16(2)22(17(3)12-15)25-21-6-4-5-20(13-21)24-19-9-7-18(14-23)8-10-19/h4-13,24H,1-3H3
InChIKeyQXCJABYMJOYMRO-UHFFFAOYSA-N
XLogP6.02
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile?
The IUPAC name of 4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile (CID 71460230) is 4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile.
What is the SMILES notation for 4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile?
The canonical SMILES for 4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile is Cc1cc(C)c(Oc2cccc(Nc3ccc(C#N)cc3)c2)c(C)c1.
What is the InChIKey of 4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile?
The InChIKey is QXCJABYMJOYMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-15-11-16(2)22(17(3)12-15)25-21-6-4-5-20(13-21)24-19-9-7-18(14-23)8-10-19/h4-13,24H,1-3H3.
What are the key properties of 4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile?
4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile has a molecular weight of 328.42 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4,6-trimethylphenoxy)anilino]benzonitrile is sourced from PubChem (CID 71460230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).