4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline

C26H22Cl2N2O2 — CID 57316904

IUPAC4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline
SMILESNc1ccc(Oc2ccc(CCc3ccc(Oc4ccc(N)cc4)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C26H22Cl2N2O2/c27-23-15-17(3-13-25(23)31-21-9-5-19(29)6-10-21)1-2-18-4-14-26(24(28)16-18)32-22-11-7-20(30)8-12-22/h3-16H,1-2,29-30H2
InChIKeyIMDZCBPOWXCLCS-UHFFFAOYSA-N
MW465.38 g/mol
LogP7.53
Rot. Bonds7

About 4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline

4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline (PubChem CID 57316904) has the molecular formula C26H22Cl2N2O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline.

Molecular Properties

Compound Name4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline
PubChem CID57316904
Molecular FormulaC26H22Cl2N2O2
Molecular Weight465.38 g/mol
Exact Mass464.11
IUPAC Name4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline
SMILESNc1ccc(Oc2ccc(CCc3ccc(Oc4ccc(N)cc4)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C26H22Cl2N2O2/c27-23-15-17(3-13-25(23)31-21-9-5-19(29)6-10-21)1-2-18-4-14-26(24(28)16-18)32-22-11-7-20(30)8-12-22/h3-16H,1-2,29-30H2
InChIKeyIMDZCBPOWXCLCS-UHFFFAOYSA-N
XLogP7.53
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 57.53
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-(2-chloro-4-ethylphenoxy)aniline
CID 22413866
[4-(4-amino-2-chlorophenoxy)phenyl]methanol
CID 61229518
2-[3-chloro-4-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 81160567
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
2-[4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 63801979
4-(bromomethyl)-2-chloro-1-(4-propan-2-ylphenoxy)benzene
CID 107086695
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
N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 81151266
[3-chloro-4-(4-propoxyphenoxy)phenyl]methanamine
CID 63087182
2-[4-(2-chlorophenoxy)phenyl]ethanamine
CID 20993672
3,6-bis(4-aminophenoxy)benzene-1,2-diamine
CID 158381667
[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 63086683

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline?
The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline (CID 57316904) is 4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline.
What is the SMILES notation for 4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline?
The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline is Nc1ccc(Oc2ccc(CCc3ccc(Oc4ccc(N)cc4)c(Cl)c3)cc2Cl)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline?
The InChIKey is IMDZCBPOWXCLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O2/c27-23-15-17(3-13-25(23)31-21-9-5-19(29)6-10-21)1-2-18-4-14-26(24(28)16-18)32-22-11-7-20(30)8-12-22/h3-16H,1-2,29-30H2.
What are the key properties of 4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline?
4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline has a molecular weight of 465.38 g/mol, XLogP of 7.53, 7 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-chlorophenyl]ethyl]-2-chlorophenoxy]aniline is sourced from PubChem (CID 57316904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).