4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline

C25H21NO3 — CID 174332616

IUPAC4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline
SMILESCc1ccc(Oc2ccc(Oc3cccc(Oc4ccc(N)cc4)c3)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-18-5-9-20(10-6-18)27-22-13-15-23(16-14-22)29-25-4-2-3-24(17-25)28-21-11-7-19(26)8-12-21/h2-17H,26H2,1H3
InChIKeyWKNYFJBXGUOZSI-UHFFFAOYSA-N
MW383.45 g/mol
LogP6.95
Rot. Bonds6

About 4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline

4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline (PubChem CID 174332616) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline.

Molecular Properties

Compound Name4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline
PubChem CID174332616
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline
SMILESCc1ccc(Oc2ccc(Oc3cccc(Oc4ccc(N)cc4)c3)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-18-5-9-20(10-6-18)27-22-13-15-23(16-14-22)29-25-4-2-3-24(17-25)28-21-11-7-19(26)8-12-21/h2-17H,26H2,1H3
InChIKeyWKNYFJBXGUOZSI-UHFFFAOYSA-N
XLogP6.95
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]aniline
CID 174332614
4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride
CID 70184053
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
4-[3-(4-aminophenoxy)-5-methylphenoxy]aniline
CID 59187914
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
CID 159470463
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
4-[3-[4-[[4-[3-(4-aminophenoxy)phenoxy]phenyl]diazenyl]phenoxy]phenoxy]aniline
CID 23389994
1,3-bis(4-methylphenoxy)benzene;1,4-bis(4-methylphenoxy)benzene;methane;1-methyl-4-[4-[4-(4-methylphenoxy)phenoxy]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;1,3-xylene
CID 161224298
3-[3-(3-amino-5-methylphenoxy)phenoxy]-5-methylaniline
CID 19762800
[4-[3-[4-(4-methylbenzoyl)phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90192164
4-phenoxyaniline
CID 158390066

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline?
The IUPAC name of 4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline (CID 174332616) is 4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline.
What is the SMILES notation for 4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline?
The canonical SMILES for 4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline is Cc1ccc(Oc2ccc(Oc3cccc(Oc4ccc(N)cc4)c3)cc2)cc1.
What is the InChIKey of 4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline?
The InChIKey is WKNYFJBXGUOZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-18-5-9-20(10-6-18)27-22-13-15-23(16-14-22)29-25-4-2-3-24(17-25)28-21-11-7-19(26)8-12-21/h2-17H,26H2,1H3.
What are the key properties of 4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline?
4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline has a molecular weight of 383.45 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline is sourced from PubChem (CID 174332616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).