4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline

C27H26N2O3 — CID 139712997

IUPAC4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
SMILESCOc1cc(Oc2ccc(C(C)c3ccc(Oc4ccc(N)cc4)cc3)cc2)ccc1N
InChIInChI=1S/C27H26N2O3/c1-18(19-3-9-22(10-4-19)31-24-13-7-21(28)8-14-24)20-5-11-23(12-6-20)32-25-15-16-26(29)27(17-25)30-2/h3-18H,28-29H2,1-2H3
InChIKeyDGDRZYUHVGUEQI-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.60
Rot. Bonds7

About 4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline

4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline (PubChem CID 139712997) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
PubChem CID139712997
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
SMILESCOc1cc(Oc2ccc(C(C)c3ccc(Oc4ccc(N)cc4)cc3)cc2)ccc1N
InChIInChI=1S/C27H26N2O3/c1-18(19-3-9-22(10-4-19)31-24-13-7-21(28)8-14-24)20-5-11-23(12-6-20)32-25-15-16-26(29)27(17-25)30-2/h3-18H,28-29H2,1-2H3
InChIKeyDGDRZYUHVGUEQI-UHFFFAOYSA-N
XLogP6.60
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
The IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline (CID 139712997) is 4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline.
What is the SMILES notation for 4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
The canonical SMILES for 4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline is COc1cc(Oc2ccc(C(C)c3ccc(Oc4ccc(N)cc4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
The InChIKey is DGDRZYUHVGUEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-18(19-3-9-22(10-4-19)31-24-13-7-21(28)8-14-24)20-5-11-23(12-6-20)32-25-15-16-26(29)27(17-25)30-2/h3-18H,28-29H2,1-2H3.
What are the key properties of 4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline has a molecular weight of 426.52 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline is sourced from PubChem (CID 139712997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).