3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline

C18H21N — CID 142614805

IUPAC3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline
SMILESNc1cc(C2=CCCC=C2)cc(C2CC=CCC2)c1
InChIInChI=1S/C18H21N/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1,3,5,9-14H,2,4,6-8,19H2
InChIKeyRMZMMRNTVFGWGY-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.83
Rot. Bonds2

About 3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline

3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline (PubChem CID 142614805) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline
PubChem CID142614805
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline
SMILESNc1cc(C2=CCCC=C2)cc(C2CC=CCC2)c1
InChIInChI=1S/C18H21N/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1,3,5,9-14H,2,4,6-8,19H2
InChIKeyRMZMMRNTVFGWGY-UHFFFAOYSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline (CID 142614805) is 3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline is Nc1cc(C2=CCCC=C2)cc(C2CC=CCC2)c1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline?
The InChIKey is RMZMMRNTVFGWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1,3,5,9-14H,2,4,6-8,19H2.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline?
3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline has a molecular weight of 251.37 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline is sourced from PubChem (CID 142614805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).