3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline

C30H26N4O3 — CID 166903541

IUPAC3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3-c3cc(Oc4ccc(N)cc4)ccc3N)cc2)cc1
InChIInChI=1S/C30H26N4O3/c31-19-1-6-22(7-2-19)35-24-10-12-25(13-11-24)37-30-16-5-21(33)17-28(30)27-18-26(14-15-29(27)34)36-23-8-3-20(32)4-9-23/h1-18H,31-34H2
InChIKeyQCTRDILEQBZYRH-UHFFFAOYSA-N
MW490.56 g/mol
LogP7.06
Rot. Bonds7

About 3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline

3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline (PubChem CID 166903541) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline.

Molecular Properties

Compound Name3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline
PubChem CID166903541
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Name3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3-c3cc(Oc4ccc(N)cc4)ccc3N)cc2)cc1
InChIInChI=1S/C30H26N4O3/c31-19-1-6-22(7-2-19)35-24-10-12-25(13-11-24)37-30-16-5-21(33)17-28(30)27-18-26(14-15-29(27)34)36-23-8-3-20(32)4-9-23/h1-18H,31-34H2
InChIKeyQCTRDILEQBZYRH-UHFFFAOYSA-N
XLogP7.06
TPSA131.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline
CID 160580543
2-(2,5-diaminophenyl)benzene-1,4-diamine
CID 18371580
4-(4-aminophenoxy)aniline
CID 161415647
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
4-[6-(4-aminophenoxy)naphthalen-2-yl]oxyaniline
CID 21253702
3,6-bis(4-aminophenoxy)benzene-1,2-diamine
CID 158381667
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
5-amino-2-(4-amino-3-hydroxyphenoxy)phenol
CID 66776227
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
2-(4-methylphenoxy)benzene-1,4-diamine
CID 163806910
4-(2,4-diaminophenoxy)phenol
CID 19971372
4-[4-[4-[2-[2-[4-[4-(4-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338538

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline?
The IUPAC name of 3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline (CID 166903541) is 3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline.
What is the SMILES notation for 3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline?
The canonical SMILES for 3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline is Nc1ccc(Oc2ccc(Oc3ccc(N)cc3-c3cc(Oc4ccc(N)cc4)ccc3N)cc2)cc1.
What is the InChIKey of 3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline?
The InChIKey is QCTRDILEQBZYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c31-19-1-6-22(7-2-19)35-24-10-12-25(13-11-24)37-30-16-5-21(33)17-28(30)27-18-26(14-15-29(27)34)36-23-8-3-20(32)4-9-23/h1-18H,31-34H2.
What are the key properties of 3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline?
3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline has a molecular weight of 490.56 g/mol, XLogP of 7.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-(4-aminophenoxy)phenyl]-4-[4-(4-aminophenoxy)phenoxy]aniline is sourced from PubChem (CID 166903541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).