2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline

C17H17N — CID 22717024

IUPAC2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline
SMILESC=C(C)/C=C/c1ccccc1Nc1ccccc1
InChIInChI=1S/C17H17N/c1-14(2)12-13-15-8-6-7-11-17(15)18-16-9-4-3-5-10-16/h3-13,18H,1H2,2H3/b13-12+
InChIKeyAOCFPNHJAUWWQS-OUKQBFOZSA-N
MW235.33 g/mol
LogP5.02
Rot. Bonds4

About 2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline

2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline (PubChem CID 22717024) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline.

Molecular Properties

Compound Name2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline
PubChem CID22717024
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline
SMILESC=C(C)/C=C/c1ccccc1Nc1ccccc1
InChIInChI=1S/C17H17N/c1-14(2)12-13-15-8-6-7-11-17(15)18-16-9-4-3-5-10-16/h3-13,18H,1H2,2H3/b13-12+
InChIKeyAOCFPNHJAUWWQS-OUKQBFOZSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.33
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline?
The IUPAC name of 2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline (CID 22717024) is 2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline.
What is the SMILES notation for 2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline?
The canonical SMILES for 2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline is C=C(C)/C=C/c1ccccc1Nc1ccccc1.
What is the InChIKey of 2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline?
The InChIKey is AOCFPNHJAUWWQS-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H17N/c1-14(2)12-13-15-8-6-7-11-17(15)18-16-9-4-3-5-10-16/h3-13,18H,1H2,2H3/b13-12+.
What are the key properties of 2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline?
2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline has a molecular weight of 235.33 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline is sourced from PubChem (CID 22717024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).