2-[(1E)-buta-1,3-dienyl]aniline

C10H11N — CID 12715427

IUPAC2-[(1E)-buta-1,3-dienyl]aniline
SMILESC=C/C=C/c1ccccc1N
InChIInChI=1S/C10H11N/c1-2-3-6-9-7-4-5-8-10(9)11/h2-8H,1,11H2/b6-3+
InChIKeyHESQEUJEXRPQNL-ZZXKWVIFSA-N
MW145.20 g/mol
LogP2.47
Rot. Bonds2

About 2-[(1E)-buta-1,3-dienyl]aniline

2-[(1E)-buta-1,3-dienyl]aniline (PubChem CID 12715427) has the molecular formula C10H11N and a molecular weight of 145.20 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]aniline.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]aniline
PubChem CID12715427
Molecular FormulaC10H11N
Molecular Weight145.20 g/mol
Exact Mass145.09
IUPAC Name2-[(1E)-buta-1,3-dienyl]aniline
SMILESC=C/C=C/c1ccccc1N
InChIInChI=1S/C10H11N/c1-2-3-6-9-7-4-5-8-10(9)11/h2-8H,1,11H2/b6-3+
InChIKeyHESQEUJEXRPQNL-ZZXKWVIFSA-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 2-[(1E)-buta-1,3-dienyl]aniline?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]aniline (CID 12715427) is 2-[(1E)-buta-1,3-dienyl]aniline.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]aniline?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]aniline is C=C/C=C/c1ccccc1N.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]aniline?
The InChIKey is HESQEUJEXRPQNL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H11N/c1-2-3-6-9-7-4-5-8-10(9)11/h2-8H,1,11H2/b6-3+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]aniline?
2-[(1E)-buta-1,3-dienyl]aniline 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 2-[(1E)-buta-1,3-dienyl]aniline is sourced from PubChem (CID 12715427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).