4-buta-1,3-dienylaniline

C10H11N — CID 59878075

IUPAC4-buta-1,3-dienylaniline
SMILESC=CC=Cc1ccc(N)cc1
InChIInChI=1S/C10H11N/c1-2-3-4-9-5-7-10(11)8-6-9/h2-8H,1,11H2
InChIKeyRDIWYXHKJAJMLP-UHFFFAOYSA-N
MW145.20 g/mol
LogP2.47
Rot. Bonds2

About 4-buta-1,3-dienylaniline

4-buta-1,3-dienylaniline (PubChem CID 59878075) has the molecular formula C10H11N and a molecular weight of 145.20 g/mol. Its IUPAC name is 4-buta-1,3-dienylaniline.

Molecular Properties

Compound Name4-buta-1,3-dienylaniline
PubChem CID59878075
Molecular FormulaC10H11N
Molecular Weight145.20 g/mol
Exact Mass145.09
IUPAC Name4-buta-1,3-dienylaniline
SMILESC=CC=Cc1ccc(N)cc1
InChIInChI=1S/C10H11N/c1-2-3-4-9-5-7-10(11)8-6-9/h2-8H,1,11H2
InChIKeyRDIWYXHKJAJMLP-UHFFFAOYSA-N
XLogP2.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dienylaniline?
The IUPAC name of 4-buta-1,3-dienylaniline (CID 59878075) is 4-buta-1,3-dienylaniline.
What is the SMILES notation for 4-buta-1,3-dienylaniline?
The canonical SMILES for 4-buta-1,3-dienylaniline is C=CC=Cc1ccc(N)cc1.
What is the InChIKey of 4-buta-1,3-dienylaniline?
The InChIKey is RDIWYXHKJAJMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N/c1-2-3-4-9-5-7-10(11)8-6-9/h2-8H,1,11H2.
What are the key properties of 4-buta-1,3-dienylaniline?
4-buta-1,3-dienylaniline has a molecular weight of 145.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dienylaniline is sourced from PubChem (CID 59878075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).