4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride

C25H25ClN2O2 — CID 70184053

IUPAC4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride
SMILESCc1ccccc1.Cl.Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1
InChIInChI=1S/C18H16N2O2.C7H8.ClH/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16;1-7-5-3-2-4-6-7;/h1-12H,19-20H2;2-6H,1H3;1H
InChIKeyBBLGUFQQXPWYFV-UHFFFAOYSA-N
MW420.94 g/mol
LogP6.85
Rot. Bonds4

About 4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride

4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride (PubChem CID 70184053) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride
PubChem CID70184053
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride
SMILESCc1ccccc1.Cl.Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1
InChIInChI=1S/C18H16N2O2.C7H8.ClH/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16;1-7-5-3-2-4-6-7;/h1-12H,19-20H2;2-6H,1H3;1H
InChIKeyBBLGUFQQXPWYFV-UHFFFAOYSA-N
XLogP6.85
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.85
H-Bond Donors ≤ 52
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-(4-methylphenoxy)phenoxy]phenoxy]aniline
CID 174332616
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
1-methyl-3-phenoxybenzene;hydrochloride
CID 175116002
4-phenoxyaniline
CID 158390066
3-methylaniline;1-methyl-3-phenoxybenzene
CID 144834027
3-(4-aminophenoxy)-5-phenoxyaniline
CID 686776
4-[3-(4-aminophenoxy)-5-methylphenoxy]aniline
CID 59187914
3-(3-phenoxyphenoxy)aniline
CID 68727404
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
CID 159470463
1-methyl-3-[4-[4-(3-methylphenoxy)phenyl]phenoxy]benzene
CID 22967305

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride?
The IUPAC name of 4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride (CID 70184053) is 4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride.
What is the SMILES notation for 4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride?
The canonical SMILES for 4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride is Cc1ccccc1.Cl.Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1.
What is the InChIKey of 4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride?
The InChIKey is BBLGUFQQXPWYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2.C7H8.ClH/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16;1-7-5-3-2-4-6-7;/h1-12H,19-20H2;2-6H,1H3;1H.
What are the key properties of 4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride?
4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride is sourced from PubChem (CID 70184053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).