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

C51H46N4O4 — CID 19763520

IUPAC4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.Nc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O2.C24H20N2O2/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;25-19-5-13-23(14-6-19)27-21-9-1-17(2-10-21)18-3-11-22(12-4-18)28-24-15-7-20(26)8-16-24/h3-18H,28-29H2,1-2H3;1-16H,25-26H2
InChIKeyZMLUYFWMFWSFDI-UHFFFAOYSA-N
MW778.95 g/mol
LogP12.86
Rot. Bonds11

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

4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline (PubChem CID 19763520) has the molecular formula C51H46N4O4 and a molecular weight of 778.95 g/mol. Its IUPAC name is 4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
PubChem CID19763520
Molecular FormulaC51H46N4O4
Molecular Weight778.95 g/mol
Exact Mass778.35
IUPAC Name4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.Nc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O2.C24H20N2O2/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;25-19-5-13-23(14-6-19)27-21-9-1-17(2-10-21)18-3-11-22(12-4-18)28-24-15-7-20(26)8-16-24/h3-18H,28-29H2,1-2H3;1-16H,25-26H2
InChIKeyZMLUYFWMFWSFDI-UHFFFAOYSA-N
XLogP12.86
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 512.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
CID 67649419
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
CID 175338942
4-[4-[4-[[4-[4-(4-aminophenyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]aniline
CID 176584730
4-(4-aminophenoxy)aniline
CID 161415647
4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline
CID 164706220
1-(4-methylphenoxy)-4-[4-[4-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]phenoxy]benzene
CID 159990763
1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
CID 102304470
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
CID 157445194
4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline
CID 59048775
4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline
CID 19020891
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline?
The IUPAC name of 4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline (CID 19763520) is 4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline.
What is the SMILES notation for 4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline?
The canonical SMILES for 4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline is CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.Nc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline?
The InChIKey is ZMLUYFWMFWSFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2.C24H20N2O2/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;25-19-5-13-23(14-6-19)27-21-9-1-17(2-10-21)18-3-11-22(12-4-18)28-24-15-7-20(26)8-16-24/h3-18H,28-29H2,1-2H3;1-16H,25-26H2.
What are the key properties of 4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline?
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline has a molecular weight of 778.95 g/mol, XLogP of 12.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline is sourced from PubChem (CID 19763520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).