4-chloro-N-hepta-1,6-dien-4-ylaniline

C13H16ClN — CID 12026048

IUPAC4-chloro-N-hepta-1,6-dien-4-ylaniline
SMILESC=CCC(CC=C)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN/c1-3-5-12(6-4-2)15-13-9-7-11(14)8-10-13/h3-4,7-10,12,15H,1-2,5-6H2
InChIKeyVEXAGTQOKIJLGL-UHFFFAOYSA-N
MW221.73 g/mol
LogP4.27
Rot. Bonds6

About 4-chloro-N-hepta-1,6-dien-4-ylaniline

4-chloro-N-hepta-1,6-dien-4-ylaniline (PubChem CID 12026048) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is 4-chloro-N-hepta-1,6-dien-4-ylaniline.

Molecular Properties

Compound Name4-chloro-N-hepta-1,6-dien-4-ylaniline
PubChem CID12026048
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name4-chloro-N-hepta-1,6-dien-4-ylaniline
SMILESC=CCC(CC=C)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN/c1-3-5-12(6-4-2)15-13-9-7-11(14)8-10-13/h3-4,7-10,12,15H,1-2,5-6H2
InChIKeyVEXAGTQOKIJLGL-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-hepta-1,6-dien-4-ylaniline?
The IUPAC name of 4-chloro-N-hepta-1,6-dien-4-ylaniline (CID 12026048) is 4-chloro-N-hepta-1,6-dien-4-ylaniline.
What is the SMILES notation for 4-chloro-N-hepta-1,6-dien-4-ylaniline?
The canonical SMILES for 4-chloro-N-hepta-1,6-dien-4-ylaniline is C=CCC(CC=C)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-hepta-1,6-dien-4-ylaniline?
The InChIKey is VEXAGTQOKIJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-3-5-12(6-4-2)15-13-9-7-11(14)8-10-13/h3-4,7-10,12,15H,1-2,5-6H2.
What are the key properties of 4-chloro-N-hepta-1,6-dien-4-ylaniline?
4-chloro-N-hepta-1,6-dien-4-ylaniline has a molecular weight of 221.73 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-hepta-1,6-dien-4-ylaniline is sourced from PubChem (CID 12026048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).