4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline

C26H24N2O2S — CID 69079297

IUPAC4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline
SMILESNc1ccc(C(Oc2ccccc2)SC(Oc2ccccc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C26H24N2O2S/c27-21-15-11-19(12-16-21)25(29-23-7-3-1-4-8-23)31-26(20-13-17-22(28)18-14-20)30-24-9-5-2-6-10-24/h1-18,25-26H,27-28H2
InChIKeyXGWDRIJQXYLGFB-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.44
Rot. Bonds8

About 4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline

4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline (PubChem CID 69079297) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline.

Molecular Properties

Compound Name4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline
PubChem CID69079297
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline
SMILESNc1ccc(C(Oc2ccccc2)SC(Oc2ccccc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C26H24N2O2S/c27-21-15-11-19(12-16-21)25(29-23-7-3-1-4-8-23)31-26(20-13-17-22(28)18-14-20)30-24-9-5-2-6-10-24/h1-18,25-26H,27-28H2
InChIKeyXGWDRIJQXYLGFB-UHFFFAOYSA-N
XLogP6.44
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(1-phenoxyethyl)aniline
CID 61262602
4-[(4-aminophenoxy)-(4-aminophenyl)methyl]aniline
CID 57089892
4-[2-(4-aminophenyl)-1,2-diphenylethyl]aniline
CID 123960089
4-phenoxyaniline
CID 158390066
2-[4-(2-amino-2-imino-1-phenoxyethyl)phenyl]-2-phenoxyethanimidamide;dihydrochloride
CID 175108537
[phenoxy(phenyl)methyl]sulfanyl acetate
CID 70386968
4-[(1R)-1-phenylpropyl]aniline
CID 164669947
1-phenoxyethanol
CID 66611531
4-(difluoromethoxy)aniline
CID 737363
3-(4-aminophenoxy)-5-phenoxyaniline
CID 686776
4-(phenoxymethyl)aniline
CID 12712561
[fluorosulfanyl(phenoxy)methyl] thiohypofluorite
CID 90284783

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline?
The IUPAC name of 4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline (CID 69079297) is 4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline.
What is the SMILES notation for 4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline?
The canonical SMILES for 4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline is Nc1ccc(C(Oc2ccccc2)SC(Oc2ccccc2)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline?
The InChIKey is XGWDRIJQXYLGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c27-21-15-11-19(12-16-21)25(29-23-7-3-1-4-8-23)31-26(20-13-17-22(28)18-14-20)30-24-9-5-2-6-10-24/h1-18,25-26H,27-28H2.
What are the key properties of 4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline?
4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline has a molecular weight of 428.56 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline is sourced from PubChem (CID 69079297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).