(4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate

C16H16N2O5 — CID 25234030

IUPAC(4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate
SMILESNc1ccc(OC(=O)COCC(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C16H16N2O5/c17-11-1-5-13(6-2-11)22-15(19)9-21-10-16(20)23-14-7-3-12(18)4-8-14/h1-8H,9-10,17-18H2
InChIKeyIJJBKVSHOIERKQ-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.38
Rot. Bonds6

About (4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate

(4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate (PubChem CID 25234030) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Name(4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate
PubChem CID25234030
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name(4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate
SMILESNc1ccc(OC(=O)COCC(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C16H16N2O5/c17-11-1-5-13(6-2-11)22-15(19)9-21-10-16(20)23-14-7-3-12(18)4-8-14/h1-8H,9-10,17-18H2
InChIKeyIJJBKVSHOIERKQ-UHFFFAOYSA-N
XLogP1.38
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate?
The IUPAC name of (4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate (CID 25234030) is (4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for (4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for (4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate is Nc1ccc(OC(=O)COCC(=O)Oc2ccc(N)cc2)cc1.
What is the InChIKey of (4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate?
The InChIKey is IJJBKVSHOIERKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c17-11-1-5-13(6-2-11)22-15(19)9-21-10-16(20)23-14-7-3-12(18)4-8-14/h1-8H,9-10,17-18H2.
What are the key properties of (4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate?
(4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate has a molecular weight of 316.31 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 25234030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).