4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline

C40H44N2O2 — CID 19020891

About 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline

4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline (PubChem CID 19020891) has the molecular formula C40H44N2O2 and a molecular weight of 584.80 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline
• PubChem CID: 19020891
• Molecular Formula: C40H44N2O2
• Molecular Weight: 584.80 g/mol
• Exact Mass: 584.34
• IUPAC Name: 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline
• SMILES: Cc1c(Oc2ccc(N)cc2)ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(Oc4ccc(N)cc4)c(C)c3C)cc2)c1C
• InChI: InChI=1S/C40H44N2O2/c1-25-27(3)37(43-33-17-13-31(41)14-18-33)23-21-35(25)39(5,6)29-9-11-30(12-10-29)40(7,8)36-22-24-38(28(4)26(36)2)44-34-19-15-32(42)16-20-34/h9-24H,41-42H2,1-8H3
• InChIKey: QXKGZGZYYLMBED-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.80
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline?

The IUPAC name of 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline (CID 19020891) is 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline.

What is the SMILES notation for 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline?

The canonical SMILES for 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline is Cc1c(Oc2ccc(N)cc2)ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(Oc4ccc(N)cc4)c(C)c3C)cc2)c1C.

What is the InChIKey of 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline?

The InChIKey is QXKGZGZYYLMBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O2/c1-25-27(3)37(43-33-17-13-31(41)14-18-33)23-21-35(25)39(5,6)29-9-11-30(12-10-29)40(7,8)36-22-24-38(28(4)26(36)2)44-34-19-15-32(42)16-20-34/h9-24H,41-42H2,1-8H3.

What are the key properties of 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline?

4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline has a molecular weight of 584.80 g/mol, XLogP of 10.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline is sourced from PubChem (CID 19020891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).