4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile

C25H22N4O2 — CID 57404457

IUPAC4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO
InChIInChI=1S/C25H22N4O2/c1-16-10-19(4-3-9-26)11-17(2)25(16)31-24-13-23(22(28)12-20(24)15-30)29-21-7-5-18(14-27)6-8-21/h3-8,10-13,29-30H,15,28H2,1-2H3/b4-3+
InChIKeySCAYDIVCVMZLRY-ONEGZZNKSA-N
MW410.48 g/mol
LogP5.32
Rot. Bonds6

About 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile

4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile (PubChem CID 57404457) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile
PubChem CID57404457
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO
InChIInChI=1S/C25H22N4O2/c1-16-10-19(4-3-9-26)11-17(2)25(16)31-24-13-23(22(28)12-20(24)15-30)29-21-7-5-18(14-27)6-8-21/h3-8,10-13,29-30H,15,28H2,1-2H3/b4-3+
InChIKeySCAYDIVCVMZLRY-ONEGZZNKSA-N
XLogP5.32
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile?
The IUPAC name of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile (CID 57404457) is 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile.
What is the SMILES notation for 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile?
The canonical SMILES for 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO.
What is the InChIKey of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile?
The InChIKey is SCAYDIVCVMZLRY-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-16-10-19(4-3-9-26)11-17(2)25(16)31-24-13-23(22(28)12-20(24)15-30)29-21-7-5-18(14-27)6-8-21/h3-8,10-13,29-30H,15,28H2,1-2H3/b4-3+.
What are the key properties of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile?
4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile has a molecular weight of 410.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)anilino]benzonitrile is sourced from PubChem (CID 57404457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).