N-but-3-enyl-2-ethenylaniline

C12H15N — CID 134968878

IUPACN-but-3-enyl-2-ethenylaniline
SMILESC=CCCNc1ccccc1C=C
InChIInChI=1S/C12H15N/c1-3-5-10-13-12-9-7-6-8-11(12)4-2/h3-4,6-9,13H,1-2,5,10H2
InChIKeyYXEKFUOQYGWGAO-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.32
Rot. Bonds5

About N-but-3-enyl-2-ethenylaniline

N-but-3-enyl-2-ethenylaniline (PubChem CID 134968878) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is N-but-3-enyl-2-ethenylaniline.

Molecular Properties

Compound NameN-but-3-enyl-2-ethenylaniline
PubChem CID134968878
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC NameN-but-3-enyl-2-ethenylaniline
SMILESC=CCCNc1ccccc1C=C
InChIInChI=1S/C12H15N/c1-3-5-10-13-12-9-7-6-8-11(12)4-2/h3-4,6-9,13H,1-2,5,10H2
InChIKeyYXEKFUOQYGWGAO-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-2-ethenylaniline?
The IUPAC name of N-but-3-enyl-2-ethenylaniline (CID 134968878) is N-but-3-enyl-2-ethenylaniline.
What is the SMILES notation for N-but-3-enyl-2-ethenylaniline?
The canonical SMILES for N-but-3-enyl-2-ethenylaniline is C=CCCNc1ccccc1C=C.
What is the InChIKey of N-but-3-enyl-2-ethenylaniline?
The InChIKey is YXEKFUOQYGWGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-5-10-13-12-9-7-6-8-11(12)4-2/h3-4,6-9,13H,1-2,5,10H2.
What are the key properties of N-but-3-enyl-2-ethenylaniline?
N-but-3-enyl-2-ethenylaniline has a molecular weight of 173.26 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-2-ethenylaniline is sourced from PubChem (CID 134968878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).