4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile

C24H21BrN4O — CID 127043726

IUPAC4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1Br
InChIInChI=1S/C24H21BrN4O/c1-15-10-18(4-3-9-26)11-16(2)24(15)30-23-13-22(21(28)12-20(23)25)29-19-7-5-17(14-27)6-8-19/h5-8,10-13,29H,3-4,28H2,1-2H3
InChIKeyQCPOECSKDQFHLG-UHFFFAOYSA-N
MW461.36 g/mol
LogP6.51
Rot. Bonds6

About 4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile

4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile (PubChem CID 127043726) has the molecular formula C24H21BrN4O and a molecular weight of 461.36 g/mol. Its IUPAC name is 4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
PubChem CID127043726
Molecular FormulaC24H21BrN4O
Molecular Weight461.36 g/mol
Exact Mass460.09
IUPAC Name4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1Br
InChIInChI=1S/C24H21BrN4O/c1-15-10-18(4-3-9-26)11-16(2)24(15)30-23-13-22(21(28)12-20(23)25)29-19-7-5-17(14-27)6-8-19/h5-8,10-13,29H,3-4,28H2,1-2H3
InChIKeyQCPOECSKDQFHLG-UHFFFAOYSA-N
XLogP6.51
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
The IUPAC name of 4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile (CID 127043726) is 4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile.
What is the SMILES notation for 4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
The canonical SMILES for 4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile is Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1Br.
What is the InChIKey of 4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
The InChIKey is QCPOECSKDQFHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O/c1-15-10-18(4-3-9-26)11-16(2)24(15)30-23-13-22(21(28)12-20(23)25)29-19-7-5-17(14-27)6-8-19/h5-8,10-13,29H,3-4,28H2,1-2H3.
What are the key properties of 4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile has a molecular weight of 461.36 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile is sourced from PubChem (CID 127043726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).