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

C40H36N2O5 — CID 22338395

IUPAC3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline
SMILESCCc1c(Oc2cccc(Oc3cccc(N)c3)c2)cccc1Oc1cccc(Oc2cccc(Oc3cccc(N)c3)c2)c1CC
InChIInChI=1S/C40H36N2O5/c1-3-35-37(45-33-17-7-15-31(25-33)43-29-13-5-11-27(41)23-29)19-9-21-39(35)47-40-22-10-20-38(36(40)4-2)46-34-18-8-16-32(26-34)44-30-14-6-12-28(42)24-30/h5-26H,3-4,41-42H2,1-2H3
InChIKeyMZZZIOIDMHUTJE-UHFFFAOYSA-N
MW624.74 g/mol
LogP10.94
Rot. Bonds12

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

3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline (PubChem CID 22338395) has the molecular formula C40H36N2O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline.

Molecular Properties

Compound Name3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline
PubChem CID22338395
Molecular FormulaC40H36N2O5
Molecular Weight624.74 g/mol
Exact Mass624.26
IUPAC Name3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline
SMILESCCc1c(Oc2cccc(Oc3cccc(N)c3)c2)cccc1Oc1cccc(Oc2cccc(Oc3cccc(N)c3)c2)c1CC
InChIInChI=1S/C40H36N2O5/c1-3-35-37(45-33-17-7-15-31(25-33)43-29-13-5-11-27(41)23-29)19-9-21-39(35)47-40-22-10-20-38(36(40)4-2)46-34-18-8-16-32(26-34)44-30-14-6-12-28(42)24-30/h5-26H,3-4,41-42H2,1-2H3
InChIKeyMZZZIOIDMHUTJE-UHFFFAOYSA-N
XLogP10.94
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 510.94
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-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline
CID 22338531
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-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
3-(3-phenoxyphenoxy)aniline
CID 68727404
3-[2-[1-[2-(3-aminophenoxy)phenyl]propyl]phenoxy]aniline
CID 19042672
3-[3-(4-aminophenoxy)-2-iodophenoxy]aniline
CID 118976058
bis(4-(3-aminophenoxy)phenol);propane
CID 160970916

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline?
The IUPAC name of 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline (CID 22338395) is 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline.
What is the SMILES notation for 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline?
The canonical SMILES for 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline is CCc1c(Oc2cccc(Oc3cccc(N)c3)c2)cccc1Oc1cccc(Oc2cccc(Oc3cccc(N)c3)c2)c1CC.
What is the InChIKey of 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline?
The InChIKey is MZZZIOIDMHUTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O5/c1-3-35-37(45-33-17-7-15-31(25-33)43-29-13-5-11-27(41)23-29)19-9-21-39(35)47-40-22-10-20-38(36(40)4-2)46-34-18-8-16-32(26-34)44-30-14-6-12-28(42)24-30/h5-26H,3-4,41-42H2,1-2H3.
What are the key properties of 3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline?
3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline has a molecular weight of 624.74 g/mol, XLogP of 10.94, 12 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-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline is sourced from PubChem (CID 22338395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).