4-penta-1,4-dienylaniline

C11H13N — CID 67805636

IUPAC4-penta-1,4-dienylaniline
SMILESC=CCC=Cc1ccc(N)cc1
InChIInChI=1S/C11H13N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h2,4-9H,1,3,12H2
InChIKeyIQZVXNVRAITPFD-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.86
Rot. Bonds3

About 4-penta-1,4-dienylaniline

4-penta-1,4-dienylaniline (PubChem CID 67805636) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 4-penta-1,4-dienylaniline.

Molecular Properties

Compound Name4-penta-1,4-dienylaniline
PubChem CID67805636
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name4-penta-1,4-dienylaniline
SMILESC=CCC=Cc1ccc(N)cc1
InChIInChI=1S/C11H13N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h2,4-9H,1,3,12H2
InChIKeyIQZVXNVRAITPFD-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-buta-1,3-dienylaniline
CID 59878075
4-[(1E,3E)-4-[4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 18428969
4-[4-(4-aminophenoxy)phenyl]but-3-enal
CID 170482834
4-[2-(4-aminophenyl)ethenyl]aniline;ethanamine
CID 73474151
4-ethenylaniline;hydroiodide
CID 175384899
4-[4-(3-bromoprop-1-enyl)phenoxy]aniline
CID 169476413
4-(2-phenylethenyl)aniline
CID 13265
4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline
CID 144942639
4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline
CID 155187511
4-[(Z)-2-(4-aminophenyl)ethenyl]phenol
CID 25021233
4-[(E)-prop-1-enyl]aniline;hydrochloride
CID 119031382
4-[(E)-2-(4-bromophenyl)ethenyl]aniline
CID 165349864

Frequently Asked Questions

What is the IUPAC name of 4-penta-1,4-dienylaniline?
The IUPAC name of 4-penta-1,4-dienylaniline (CID 67805636) is 4-penta-1,4-dienylaniline.
What is the SMILES notation for 4-penta-1,4-dienylaniline?
The canonical SMILES for 4-penta-1,4-dienylaniline is C=CCC=Cc1ccc(N)cc1.
What is the InChIKey of 4-penta-1,4-dienylaniline?
The InChIKey is IQZVXNVRAITPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h2,4-9H,1,3,12H2.
What are the key properties of 4-penta-1,4-dienylaniline?
4-penta-1,4-dienylaniline has a molecular weight of 159.23 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-penta-1,4-dienylaniline is sourced from PubChem (CID 67805636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).