4-cyclohexa-1,3-dien-1-yl-3-methylaniline

C13H15N — CID 155394306

IUPAC4-cyclohexa-1,3-dien-1-yl-3-methylaniline
SMILESCc1cc(N)ccc1C1=CC=CCC1
InChIInChI=1S/C13H15N/c1-10-9-12(14)7-8-13(10)11-5-3-2-4-6-11/h2-3,5,7-9H,4,6,14H2,1H3
InChIKeyXDYNGMCVUONARK-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.31
Rot. Bonds1

About 4-cyclohexa-1,3-dien-1-yl-3-methylaniline

4-cyclohexa-1,3-dien-1-yl-3-methylaniline (PubChem CID 155394306) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-3-methylaniline.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-3-methylaniline
PubChem CID155394306
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name4-cyclohexa-1,3-dien-1-yl-3-methylaniline
SMILESCc1cc(N)ccc1C1=CC=CCC1
InChIInChI=1S/C13H15N/c1-10-9-12(14)7-8-13(10)11-5-3-2-4-6-11/h2-3,5,7-9H,4,6,14H2,1H3
InChIKeyXDYNGMCVUONARK-UHFFFAOYSA-N
XLogP3.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.31
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 4-cyclohexa-1,3-dien-1-yl-3-methylaniline?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-3-methylaniline (CID 155394306) is 4-cyclohexa-1,3-dien-1-yl-3-methylaniline.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-3-methylaniline?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-3-methylaniline is Cc1cc(N)ccc1C1=CC=CCC1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-3-methylaniline?
The InChIKey is XDYNGMCVUONARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-10-9-12(14)7-8-13(10)11-5-3-2-4-6-11/h2-3,5,7-9H,4,6,14H2,1H3.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-3-methylaniline?
4-cyclohexa-1,3-dien-1-yl-3-methylaniline has a molecular weight of 185.27 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-3-methylaniline is sourced from PubChem (CID 155394306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).