2-cyclohepta-1,4,6-trien-1-ylaniline

C13H13N — CID 134382260

IUPAC2-cyclohepta-1,4,6-trien-1-ylaniline
SMILESNc1ccccc1C1=CCC=CC=C1
InChIInChI=1S/C13H13N/c14-13-10-6-5-9-12(13)11-7-3-1-2-4-8-11/h1-3,5-10H,4,14H2
InChIKeyVHEYUKSUKCOYAS-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.17
Rot. Bonds1

About 2-cyclohepta-1,4,6-trien-1-ylaniline

2-cyclohepta-1,4,6-trien-1-ylaniline (PubChem CID 134382260) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-cyclohepta-1,4,6-trien-1-ylaniline.

Molecular Properties

Compound Name2-cyclohepta-1,4,6-trien-1-ylaniline
PubChem CID134382260
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name2-cyclohepta-1,4,6-trien-1-ylaniline
SMILESNc1ccccc1C1=CCC=CC=C1
InChIInChI=1S/C13H13N/c14-13-10-6-5-9-12(13)11-7-3-1-2-4-8-11/h1-3,5-10H,4,14H2
InChIKeyVHEYUKSUKCOYAS-UHFFFAOYSA-N
XLogP3.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,4,6-trien-1-ylaniline?
The IUPAC name of 2-cyclohepta-1,4,6-trien-1-ylaniline (CID 134382260) is 2-cyclohepta-1,4,6-trien-1-ylaniline.
What is the SMILES notation for 2-cyclohepta-1,4,6-trien-1-ylaniline?
The canonical SMILES for 2-cyclohepta-1,4,6-trien-1-ylaniline is Nc1ccccc1C1=CCC=CC=C1.
What is the InChIKey of 2-cyclohepta-1,4,6-trien-1-ylaniline?
The InChIKey is VHEYUKSUKCOYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c14-13-10-6-5-9-12(13)11-7-3-1-2-4-8-11/h1-3,5-10H,4,14H2.
What are the key properties of 2-cyclohepta-1,4,6-trien-1-ylaniline?
2-cyclohepta-1,4,6-trien-1-ylaniline has a molecular weight of 183.25 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,4,6-trien-1-ylaniline is sourced from PubChem (CID 134382260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).