4-phenoxyaniline

C12H11NO — CID 8764

IUPAC4-phenoxyaniline
SMILESNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2
InChIKeyWOYZXEVUWXQVNV-UHFFFAOYSA-N
MW185.23 g/mol
LogP3.06
Rot. Bonds2

About 4-phenoxyaniline

4-phenoxyaniline (PubChem CID 8764) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-phenoxyaniline.

Molecular Properties

Compound Name4-phenoxyaniline
PubChem CID8764
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-phenoxyaniline
SMILESNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2
InChIKeyWOYZXEVUWXQVNV-UHFFFAOYSA-N
XLogP3.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenoxyaniline?
The IUPAC name of 4-phenoxyaniline (CID 8764) is 4-phenoxyaniline.
What is the SMILES notation for 4-phenoxyaniline?
The canonical SMILES for 4-phenoxyaniline is Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-phenoxyaniline?
The InChIKey is WOYZXEVUWXQVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2.
What are the key properties of 4-phenoxyaniline?
4-phenoxyaniline has a molecular weight of 185.23 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxyaniline is sourced from PubChem (CID 8764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).