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

C56H54Cl2N4O4 — CID 160545682

IUPAC4-[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
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2)c(Cl)c1)c1ccc(Oc2ccc(N)cc2)c(Cl)c1.Cc1cc(C(C)(C)c2ccc(Oc3ccc(N)cc3)c(C)c2)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C29H30N2O2.C27H24Cl2N2O2/c1-19-17-21(5-15-27(19)32-25-11-7-23(30)8-12-25)29(3,4)22-6-16-28(20(2)18-22)33-26-13-9-24(31)10-14-26;1-27(2,17-3-13-25(23(28)15-17)32-21-9-5-19(30)6-10-21)18-4-14-26(24(29)16-18)33-22-11-7-20(31)8-12-22/h5-18H,30-31H2,1-4H3;3-16H,30-31H2,1-2H3
InChIKeyQXJZQSARVGNFGG-UHFFFAOYSA-N
MW917.98 g/mol
LogP15.45
Rot. Bonds12

About 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

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 (PubChem CID 160545682) has the molecular formula C56H54Cl2N4O4 and a molecular weight of 917.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID160545682
Molecular FormulaC56H54Cl2N4O4
Molecular Weight917.98 g/mol
Exact Mass916.35
IUPAC Name4-[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
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2)c(Cl)c1)c1ccc(Oc2ccc(N)cc2)c(Cl)c1.Cc1cc(C(C)(C)c2ccc(Oc3ccc(N)cc3)c(C)c2)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C29H30N2O2.C27H24Cl2N2O2/c1-19-17-21(5-15-27(19)32-25-11-7-23(30)8-12-25)29(3,4)22-6-16-28(20(2)18-22)33-26-13-9-24(31)10-14-26;1-27(2,17-3-13-25(23(28)15-17)32-21-9-5-19(30)6-10-21)18-4-14-26(24(29)16-18)33-22-11-7-20(31)8-12-22/h5-18H,30-31H2,1-4H3;3-16H,30-31H2,1-2H3
InChIKeyQXJZQSARVGNFGG-UHFFFAOYSA-N
XLogP15.45
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.98
LogP ≤ 515.45
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-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline
CID 22908520
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
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]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline
CID 57004671
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
4-(2-chloro-4-ethylphenoxy)aniline
CID 22413866
4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline
CID 19020891
4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline
CID 57316904
4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline
CID 139709062
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520
4-[2-(4-aminophenyl)propan-2-yl]-2-chlorophenol
CID 139601186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1ccc(Oc2ccc(N)cc2)c(Cl)c1)c1ccc(Oc2ccc(N)cc2)c(Cl)c1.Cc1cc(C(C)(C)c2ccc(Oc3ccc(N)cc3)c(C)c2)ccc1Oc1ccc(N)cc1.
What is the InChIKey of 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?
The InChIKey is QXJZQSARVGNFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2.C27H24Cl2N2O2/c1-19-17-21(5-15-27(19)32-25-11-7-23(30)8-12-25)29(3,4)22-6-16-28(20(2)18-22)33-26-13-9-24(31)10-14-26;1-27(2,17-3-13-25(23(28)15-17)32-21-9-5-19(30)6-10-21)18-4-14-26(24(29)16-18)33-22-11-7-20(31)8-12-22/h5-18H,30-31H2,1-4H3;3-16H,30-31H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 917.98 g/mol, XLogP of 15.45, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160545682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).