3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline

C36H28N2O5 — CID 22338564

IUPAC3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline
SMILESNc1cccc(Oc2ccc(Oc3ccccc3Oc3ccccc3Oc3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C36H28N2O5/c37-25-7-5-9-31(23-25)39-27-15-19-29(20-16-27)41-33-11-1-3-13-35(33)43-36-14-4-2-12-34(36)42-30-21-17-28(18-22-30)40-32-10-6-8-26(38)24-32/h1-24H,37-38H2
InChIKeyKBQLAVIBBKUDJP-UHFFFAOYSA-N
MW568.63 g/mol
LogP9.81
Rot. Bonds10

About 3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline

3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline (PubChem CID 22338564) has the molecular formula C36H28N2O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline.

Molecular Properties

Compound Name3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline
PubChem CID22338564
Molecular FormulaC36H28N2O5
Molecular Weight568.63 g/mol
Exact Mass568.20
IUPAC Name3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline
SMILESNc1cccc(Oc2ccc(Oc3ccccc3Oc3ccccc3Oc3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C36H28N2O5/c37-25-7-5-9-31(23-25)39-27-15-19-29(20-16-27)41-33-11-1-3-13-35(33)43-36-14-4-2-12-34(36)42-30-21-17-28(18-22-30)40-32-10-6-8-26(38)24-32/h1-24H,37-38H2
InChIKeyKBQLAVIBBKUDJP-UHFFFAOYSA-N
XLogP9.81
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[2-[2-[4-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338441
3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338477
3-[2-(3-phenoxyphenoxy)phenoxy]aniline
CID 141038666
3-[2-(3-aminophenoxy)phenoxy]aniline
CID 22184040
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
3-(3-phenoxyphenoxy)aniline
CID 68727404
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline
CID 22338531
4-[4-[4-[2-[2-[4-[4-(4-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338538
3-[3-(4-aminophenoxy)-2-iodophenoxy]aniline
CID 118976058
3-[2-[2-[2-(4-aminophenoxy)phenyl]ethyl]phenoxy]aniline
CID 67120556
3-[3,5-bis(3-aminophenoxy)phenoxy]aniline
CID 19698881

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline?
The IUPAC name of 3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline (CID 22338564) is 3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline.
What is the SMILES notation for 3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline?
The canonical SMILES for 3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline is Nc1cccc(Oc2ccc(Oc3ccccc3Oc3ccccc3Oc3ccc(Oc4cccc(N)c4)cc3)cc2)c1.
What is the InChIKey of 3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline?
The InChIKey is KBQLAVIBBKUDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O5/c37-25-7-5-9-31(23-25)39-27-15-19-29(20-16-27)41-33-11-1-3-13-35(33)43-36-14-4-2-12-34(36)42-30-21-17-28(18-22-30)40-32-10-6-8-26(38)24-32/h1-24H,37-38H2.
What are the key properties of 3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline?
3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline has a molecular weight of 568.63 g/mol, XLogP of 9.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline is sourced from PubChem (CID 22338564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).