(4-aminophenyl) 4-aminobenzoate

C13H12N2O2 — CID 15491725

IUPAC(4-aminophenyl) 4-aminobenzoate
SMILESNc1ccc(OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C13H12N2O2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H,14-15H2
InChIKeyLOCTYHIHNCOYJZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.07
Rot. Bonds2

About (4-aminophenyl) 4-aminobenzoate

(4-aminophenyl) 4-aminobenzoate (PubChem CID 15491725) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (4-aminophenyl) 4-aminobenzoate.

Molecular Properties

Compound Name(4-aminophenyl) 4-aminobenzoate
PubChem CID15491725
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(4-aminophenyl) 4-aminobenzoate
SMILESNc1ccc(OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C13H12N2O2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H,14-15H2
InChIKeyLOCTYHIHNCOYJZ-UHFFFAOYSA-N
XLogP2.07
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.07
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 4-aminobenzoate?
The IUPAC name of (4-aminophenyl) 4-aminobenzoate (CID 15491725) is (4-aminophenyl) 4-aminobenzoate.
What is the SMILES notation for (4-aminophenyl) 4-aminobenzoate?
The canonical SMILES for (4-aminophenyl) 4-aminobenzoate is Nc1ccc(OC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of (4-aminophenyl) 4-aminobenzoate?
The InChIKey is LOCTYHIHNCOYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H,14-15H2.
What are the key properties of (4-aminophenyl) 4-aminobenzoate?
(4-aminophenyl) 4-aminobenzoate has a molecular weight of 228.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 4-aminobenzoate is sourced from PubChem (CID 15491725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).