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

C36H26Cl2N2O5 — CID 22338531

IUPAC3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline
SMILESNc1cccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5cccc(Oc6cccc(N)c6)c5)c4Cl)c3Cl)c2)c1
InChIInChI=1S/C36H26Cl2N2O5/c37-35-31(43-29-13-3-11-27(21-29)41-25-9-1-7-23(39)19-25)15-5-17-33(35)45-34-18-6-16-32(36(34)38)44-30-14-4-12-28(22-30)42-26-10-2-8-24(40)20-26/h1-22H,39-40H2
InChIKeyIKTFGJXMPNYHGH-UHFFFAOYSA-N
MW637.52 g/mol
LogP11.12
Rot. Bonds10

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

3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline (PubChem CID 22338531) has the molecular formula C36H26Cl2N2O5 and a molecular weight of 637.52 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline.

Molecular Properties

Compound Name3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline
PubChem CID22338531
Molecular FormulaC36H26Cl2N2O5
Molecular Weight637.52 g/mol
Exact Mass636.12
IUPAC Name3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline
SMILESNc1cccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5cccc(Oc6cccc(N)c6)c5)c4Cl)c3Cl)c2)c1
InChIInChI=1S/C36H26Cl2N2O5/c37-35-31(43-29-13-3-11-27(21-29)41-25-9-1-7-23(39)19-25)15-5-17-33(35)45-34-18-6-16-32(36(34)38)44-30-14-4-12-28(22-30)42-26-10-2-8-24(40)20-26/h1-22H,39-40H2
InChIKeyIKTFGJXMPNYHGH-UHFFFAOYSA-N
XLogP11.12
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.52
LogP ≤ 511.12
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-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338564
3-[2-(3-phenoxyphenoxy)phenoxy]aniline
CID 141038666
3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338477
3-[4-[4-[2-[2-[4-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338441
3-[2-(3-aminophenoxy)phenoxy]aniline
CID 22184040
3-[3,5-bis(3-aminophenoxy)phenoxy]aniline
CID 19698881
3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline
CID 22338395
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-[4-(3-aminophenoxy)naphthalen-1-yl]oxyaniline
CID 66887751
2,6-bis(3-aminophenoxy)benzoic acid
CID 154115522

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline?
The IUPAC name of 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline (CID 22338531) is 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline.
What is the SMILES notation for 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline?
The canonical SMILES for 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline is Nc1cccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5cccc(Oc6cccc(N)c6)c5)c4Cl)c3Cl)c2)c1.
What is the InChIKey of 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline?
The InChIKey is IKTFGJXMPNYHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26Cl2N2O5/c37-35-31(43-29-13-3-11-27(21-29)41-25-9-1-7-23(39)19-25)15-5-17-33(35)45-34-18-6-16-32(36(34)38)44-30-14-4-12-28(22-30)42-26-10-2-8-24(40)20-26/h1-22H,39-40H2.
What are the key properties of 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline?
3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline has a molecular weight of 637.52 g/mol, XLogP of 11.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline is sourced from PubChem (CID 22338531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).