4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid

C27H28N2O6S — CID 67649419

About 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid

4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid (PubChem CID 67649419) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid.

Molecular Properties

• Compound Name: 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
• PubChem CID: 67649419
• Molecular Formula: C27H28N2O6S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.17
• IUPAC Name: 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
• SMILES: CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.O=S(=O)(O)O
• InChI: InChI=1S/C27H26N2O2.H2O4S/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26;1-5(2,3)4/h3-18H,28-29H2,1-2H3;(H2,1,2,3,4)
• InChIKey: COEAENRXUPBYAB-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 145.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid?

The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid (CID 67649419) is 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid.

What is the SMILES notation for 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid?

The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid is CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.O=S(=O)(O)O.

What is the InChIKey of 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid?

The InChIKey is COEAENRXUPBYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2.H2O4S/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26;1-5(2,3)4/h3-18H,28-29H2,1-2H3;(H2,1,2,3,4).

What are the key properties of 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid?

4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid has a molecular weight of 508.60 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid is sourced from PubChem (CID 67649419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).