4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline

C28H28N2O2S — CID 139713087

IUPAC4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline
SMILESCCc1cc(Oc2ccc(Sc3ccc(Oc4ccc(N)c(CC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C28H28N2O2S/c1-3-19-17-23(9-15-27(19)29)31-21-5-11-25(12-6-21)33-26-13-7-22(8-14-26)32-24-10-16-28(30)20(4-2)18-24/h5-18H,3-4,29-30H2,1-2H3
InChIKeyXBWYAVVXFBNWPT-UHFFFAOYSA-N
MW456.61 g/mol
LogP7.71
Rot. Bonds8

About 4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline

4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline (PubChem CID 139713087) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline.

Molecular Properties

Compound Name4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline
PubChem CID139713087
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Name4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline
SMILESCCc1cc(Oc2ccc(Sc3ccc(Oc4ccc(N)c(CC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C28H28N2O2S/c1-3-19-17-23(9-15-27(19)29)31-21-5-11-25(12-6-21)33-26-13-7-22(8-14-26)32-24-10-16-28(30)20(4-2)18-24/h5-18H,3-4,29-30H2,1-2H3
InChIKeyXBWYAVVXFBNWPT-UHFFFAOYSA-N
XLogP7.71
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)sulfanyl-2-ethylaniline
CID 91877338
4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline
CID 139713062
2-ethyl-4-[(6-methylsulfonyl-3-pyridinyl)oxy]aniline
CID 66725908
4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline
CID 87483345
methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate
CID 143551297
2-ethyl-4-(1-methylcyclopropyl)oxyaniline
CID 130414128
4-(4-ethylphenoxy)-2-methylaniline
CID 26190351
4-phenoxy-2-(propylaminomethyl)aniline
CID 91807897
4-(4-ethylphenyl)sulfanylbenzene-1,2-diamine
CID 91880178
2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline
CID 139795140
bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate
CID 174861024
methane;bis(1-methyl-4-(4-methylphenoxy)benzene);bis(1-methyl-4-(4-methylphenyl)sulfanylbenzene)
CID 157430055

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline?
The IUPAC name of 4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline (CID 139713087) is 4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline.
What is the SMILES notation for 4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline?
The canonical SMILES for 4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline is CCc1cc(Oc2ccc(Sc3ccc(Oc4ccc(N)c(CC)c4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline?
The InChIKey is XBWYAVVXFBNWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-3-19-17-23(9-15-27(19)29)31-21-5-11-25(12-6-21)33-26-13-7-22(8-14-26)32-24-10-16-28(30)20(4-2)18-24/h5-18H,3-4,29-30H2,1-2H3.
What are the key properties of 4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline?
4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline has a molecular weight of 456.61 g/mol, XLogP of 7.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline is sourced from PubChem (CID 139713087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).