4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine

C15H19N — CID 89308173

IUPAC4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine
SMILESC/C=C\C=C(/C=C/C)C1=CC(C)C=CN=C1
InChIInChI=1S/C15H19N/c1-4-6-8-14(7-5-2)15-11-13(3)9-10-16-12-15/h4-13H,1-3H3/b6-4-,7-5+,14-8+
InChIKeyHTMGKCWVHRRGOH-GYZDKPECSA-N
MW213.32 g/mol
LogP4.23
Rot. Bonds3

About 4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine

4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine (PubChem CID 89308173) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine.

Molecular Properties

Compound Name4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine
PubChem CID89308173
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine
SMILESC/C=C\C=C(/C=C/C)C1=CC(C)C=CN=C1
InChIInChI=1S/C15H19N/c1-4-6-8-14(7-5-2)15-11-13(3)9-10-16-12-15/h4-13H,1-3H3/b6-4-,7-5+,14-8+
InChIKeyHTMGKCWVHRRGOH-GYZDKPECSA-N
XLogP4.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine?
The IUPAC name of 4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine (CID 89308173) is 4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine.
What is the SMILES notation for 4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine?
The canonical SMILES for 4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine is C/C=C\C=C(/C=C/C)C1=CC(C)C=CN=C1.
What is the InChIKey of 4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine?
The InChIKey is HTMGKCWVHRRGOH-GYZDKPECSA-N. The full InChI is InChI=1S/C15H19N/c1-4-6-8-14(7-5-2)15-11-13(3)9-10-16-12-15/h4-13H,1-3H3/b6-4-,7-5+,14-8+.
What are the key properties of 4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine?
4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine has a molecular weight of 213.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine is sourced from PubChem (CID 89308173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).