4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline

C28H28N2O2 — CID 15135150

IUPAC4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline
SMILESCc1cc(-c2cc(C)c(Oc3ccc(N)cc3)c(C)c2)cc(C)c1Oc1ccc(N)cc1
InChIInChI=1S/C28H28N2O2/c1-17-13-21(14-18(2)27(17)31-25-9-5-23(29)6-10-25)22-15-19(3)28(20(4)16-22)32-26-11-7-24(30)8-12-26/h5-16H,29-30H2,1-4H3
InChIKeyKLVUEQJLCSGVBX-UHFFFAOYSA-N
MW424.54 g/mol
LogP7.34
Rot. Bonds5

About 4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline

4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline (PubChem CID 15135150) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline
PubChem CID15135150
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline
SMILESCc1cc(-c2cc(C)c(Oc3ccc(N)cc3)c(C)c2)cc(C)c1Oc1ccc(N)cc1
InChIInChI=1S/C28H28N2O2/c1-17-13-21(14-18(2)27(17)31-25-9-5-23(29)6-10-25)22-15-19(3)28(20(4)16-22)32-26-11-7-24(30)8-12-26/h5-16H,29-30H2,1-4H3
InChIKeyKLVUEQJLCSGVBX-UHFFFAOYSA-N
XLogP7.34
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline 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-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline?
The IUPAC name of 4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline (CID 15135150) is 4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline.
What is the SMILES notation for 4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline?
The canonical SMILES for 4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline is Cc1cc(-c2cc(C)c(Oc3ccc(N)cc3)c(C)c2)cc(C)c1Oc1ccc(N)cc1.
What is the InChIKey of 4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline?
The InChIKey is KLVUEQJLCSGVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-17-13-21(14-18(2)27(17)31-25-9-5-23(29)6-10-25)22-15-19(3)28(20(4)16-22)32-26-11-7-24(30)8-12-26/h5-16H,29-30H2,1-4H3.
What are the key properties of 4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline?
4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline has a molecular weight of 424.54 g/mol, XLogP of 7.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]aniline is sourced from PubChem (CID 15135150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).