4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline

C33H38N2O2 — CID 22908520

IUPAC4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline
SMILESCC(C)c1cc(C(C)(C)c2ccc(Oc3ccc(N)cc3)c(C(C)C)c2)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C33H38N2O2/c1-21(2)29-19-23(7-17-31(29)36-27-13-9-25(34)10-14-27)33(5,6)24-8-18-32(30(20-24)22(3)4)37-28-15-11-26(35)12-16-28/h7-22H,34-35H2,1-6H3
InChIKeyYBXZYYROHJNACM-UHFFFAOYSA-N
MW494.68 g/mol
LogP9.01
Rot. Bonds8

About 4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline

4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline (PubChem CID 22908520) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline
PubChem CID22908520
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline
SMILESCC(C)c1cc(C(C)(C)c2ccc(Oc3ccc(N)cc3)c(C(C)C)c2)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C33H38N2O2/c1-21(2)29-19-23(7-17-31(29)36-27-13-9-25(34)10-14-27)33(5,6)24-8-18-32(30(20-24)22(3)4)37-28-15-11-26(35)12-16-28/h7-22H,34-35H2,1-6H3
InChIKeyYBXZYYROHJNACM-UHFFFAOYSA-N
XLogP9.01
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 59.01
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'}

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Related Compounds

4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]propan-2-yl]-2-chlorophenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]aniline
CID 160545682
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
4-[2-butan-2-yl-4-[2-[3-butan-2-yl-4-(4-hydroxyphenoxy)phenyl]propan-2-yl]phenoxy]phenol
CID 139764904
4-[2-[1-[2-(4-aminophenoxy)-5-methylphenyl]ethyl]-4-methylphenoxy]aniline
CID 22237122
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520
4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline
CID 19020891
3,6-bis(4-aminophenoxy)benzene-1,2-diamine
CID 158381667
3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline
CID 139685602
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
CID 67649419
5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline
CID 145044874
2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol
CID 155658153

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline?
The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline (CID 22908520) is 4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline.
What is the SMILES notation for 4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline?
The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline is CC(C)c1cc(C(C)(C)c2ccc(Oc3ccc(N)cc3)c(C(C)C)c2)ccc1Oc1ccc(N)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline?
The InChIKey is YBXZYYROHJNACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-21(2)29-19-23(7-17-31(29)36-27-13-9-25(34)10-14-27)33(5,6)24-8-18-32(30(20-24)22(3)4)37-28-15-11-26(35)12-16-28/h7-22H,34-35H2,1-6H3.
What are the key properties of 4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline?
4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline has a molecular weight of 494.68 g/mol, XLogP of 9.01, 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-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline is sourced from PubChem (CID 22908520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).