4-ethenoxyaniline

C8H9NO — CID 681955

IUPAC4-ethenoxyaniline
SMILESC=COc1ccc(N)cc1
InChIInChI=1S/C8H9NO/c1-2-10-8-5-3-7(9)4-6-8/h2-6H,1,9H2
InChIKeyQCTFMVJQPRXEII-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.79
Rot. Bonds2

About 4-ethenoxyaniline

4-ethenoxyaniline (PubChem CID 681955) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-ethenoxyaniline.

Molecular Properties

Compound Name4-ethenoxyaniline
PubChem CID681955
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name4-ethenoxyaniline
SMILESC=COc1ccc(N)cc1
InChIInChI=1S/C8H9NO/c1-2-10-8-5-3-7(9)4-6-8/h2-6H,1,9H2
InChIKeyQCTFMVJQPRXEII-UHFFFAOYSA-N
XLogP1.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenoxyaniline?
The IUPAC name of 4-ethenoxyaniline (CID 681955) is 4-ethenoxyaniline.
What is the SMILES notation for 4-ethenoxyaniline?
The canonical SMILES for 4-ethenoxyaniline is C=COc1ccc(N)cc1.
What is the InChIKey of 4-ethenoxyaniline?
The InChIKey is QCTFMVJQPRXEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-2-10-8-5-3-7(9)4-6-8/h2-6H,1,9H2.
What are the key properties of 4-ethenoxyaniline?
4-ethenoxyaniline has a molecular weight of 135.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxyaniline is sourced from PubChem (CID 681955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).