4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone

C40H38N4O3 — CID 175338942

About 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone

4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone (PubChem CID 175338942) has the molecular formula C40H38N4O3 and a molecular weight of 622.77 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone.

Molecular Properties

• Compound Name: 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
• PubChem CID: 175338942
• Molecular Formula: C40H38N4O3
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.29
• IUPAC Name: 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
• SMILES: CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.Nc1ccc(C(=O)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C27H26N2O2.C13H12N2O/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;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h3-18H,28-29H2,1-2H3;1-8H,14-15H2
• InChIKey: GQWPRSSAUAORJT-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 139.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone?

The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone (CID 175338942) is 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone.

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

The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone is CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.Nc1ccc(C(=O)c2ccc(N)cc2)cc1.

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

The InChIKey is GQWPRSSAUAORJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2.C13H12N2O/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;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h3-18H,28-29H2,1-2H3;1-8H,14-15H2.

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

4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone has a molecular weight of 622.77 g/mol, XLogP of 8.84, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone is sourced from PubChem (CID 175338942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).