3-ethenylaniline

C8H9N — CID 4260041

IUPAC3-ethenylaniline
SMILESC=Cc1cccc(N)c1
InChIInChI=1S/C8H9N/c1-2-7-4-3-5-8(9)6-7/h2-6H,1,9H2
InChIKeyIFSSSYDVRQSDSG-UHFFFAOYSA-N
MW119.17 g/mol
LogP1.91
Rot. Bonds1

About 3-ethenylaniline

3-ethenylaniline (PubChem CID 4260041) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 3-ethenylaniline.

Molecular Properties

Compound Name3-ethenylaniline
PubChem CID4260041
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name3-ethenylaniline
SMILESC=Cc1cccc(N)c1
InChIInChI=1S/C8H9N/c1-2-7-4-3-5-8(9)6-7/h2-6H,1,9H2
InChIKeyIFSSSYDVRQSDSG-UHFFFAOYSA-N
XLogP1.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylaniline?
The IUPAC name of 3-ethenylaniline (CID 4260041) is 3-ethenylaniline.
What is the SMILES notation for 3-ethenylaniline?
The canonical SMILES for 3-ethenylaniline is C=Cc1cccc(N)c1.
What is the InChIKey of 3-ethenylaniline?
The InChIKey is IFSSSYDVRQSDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-2-7-4-3-5-8(9)6-7/h2-6H,1,9H2.
What are the key properties of 3-ethenylaniline?
3-ethenylaniline has a molecular weight of 119.17 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylaniline is sourced from PubChem (CID 4260041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).