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

C23H23N3O3 — CID 66561259

IUPAC4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
SMILESCc1cc(CO)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO
InChIInChI=1S/C23H23N3O3/c1-14-7-17(12-27)8-15(2)23(14)29-22-10-21(20(25)9-18(22)13-28)26-19-5-3-16(11-24)4-6-19/h3-10,26-28H,12-13,25H2,1-2H3
InChIKeyWSNLWADLAAKGJD-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.28
Rot. Bonds6

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

4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile (PubChem CID 66561259) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
PubChem CID66561259
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
SMILESCc1cc(CO)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO
InChIInChI=1S/C23H23N3O3/c1-14-7-17(12-27)8-15(2)23(14)29-22-10-21(20(25)9-18(22)13-28)26-19-5-3-16(11-24)4-6-19/h3-10,26-28H,12-13,25H2,1-2H3
InChIKeyWSNLWADLAAKGJD-UHFFFAOYSA-N
XLogP4.28
TPSA111.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
The IUPAC name of 4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile (CID 66561259) is 4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile.
What is the SMILES notation for 4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
The canonical SMILES for 4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile is Cc1cc(CO)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO.
What is the InChIKey of 4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
The InChIKey is WSNLWADLAAKGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-14-7-17(12-27)8-15(2)23(14)29-22-10-21(20(25)9-18(22)13-28)26-19-5-3-16(11-24)4-6-19/h3-10,26-28H,12-13,25H2,1-2H3.
What are the key properties of 4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile has a molecular weight of 389.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethylphenoxy]anilino]benzonitrile is sourced from PubChem (CID 66561259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).