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

C36H30N4O5 — CID 160580543

IUPAC4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(N)cc4)cc3Oc3ccc(N)cc3)c(Oc3ccc(N)cc3)c2)cc1
InChIInChI=1S/C36H30N4O5/c37-23-1-9-27(10-2-23)41-31-17-19-33(35(21-31)43-29-13-5-25(39)6-14-29)45-34-20-18-32(42-28-11-3-24(38)4-12-28)22-36(34)44-30-15-7-26(40)8-16-30/h1-22H,37-40H2
InChIKeyRBSLBHFQQNWDIL-UHFFFAOYSA-N
MW598.66 g/mol
LogP8.98
Rot. Bonds10

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

4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline (PubChem CID 160580543) has the molecular formula C36H30N4O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is 4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline.

Molecular Properties

Compound Name4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline
PubChem CID160580543
Molecular FormulaC36H30N4O5
Molecular Weight598.66 g/mol
Exact Mass598.22
IUPAC Name4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(N)cc4)cc3Oc3ccc(N)cc3)c(Oc3ccc(N)cc3)c2)cc1
InChIInChI=1S/C36H30N4O5/c37-23-1-9-27(10-2-23)41-31-17-19-33(35(21-31)43-29-13-5-25(39)6-14-29)45-34-20-18-32(42-28-11-3-24(38)4-12-28)22-36(34)44-30-15-7-26(40)8-16-30/h1-22H,37-40H2
InChIKeyRBSLBHFQQNWDIL-UHFFFAOYSA-N
XLogP8.98
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[4-[2-[2-[4-[4-(4-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338538
4-(4-aminophenoxy)aniline
CID 161415647
4-[6-(4-aminophenoxy)naphthalen-2-yl]oxyaniline
CID 21253702
3,6-bis(4-aminophenoxy)benzene-1,2-diamine
CID 158381667
4-[2-(4-aminophenoxy)phenoxy]aniline
CID 15373719
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
4-[4-(4-aminophenoxy)-3-butylphenoxy]aniline
CID 19025155
3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338564
3-[4-[4-[2-[2-[4-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338441
3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline
CID 166903541
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline?
The IUPAC name of 4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline (CID 160580543) is 4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline.
What is the SMILES notation for 4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline?
The canonical SMILES for 4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline is Nc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(N)cc4)cc3Oc3ccc(N)cc3)c(Oc3ccc(N)cc3)c2)cc1.
What is the InChIKey of 4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline?
The InChIKey is RBSLBHFQQNWDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O5/c37-23-1-9-27(10-2-23)41-31-17-19-33(35(21-31)43-29-13-5-25(39)6-14-29)45-34-20-18-32(42-28-11-3-24(38)4-12-28)22-36(34)44-30-15-7-26(40)8-16-30/h1-22H,37-40H2.
What are the key properties of 4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline?
4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline has a molecular weight of 598.66 g/mol, XLogP of 8.98, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline is sourced from PubChem (CID 160580543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).