4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine

C19H27N — CID 145369488

IUPAC4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine
SMILESC=CC(C(C)=CC(C)(C)C=C)C1=CC(C)(C)C=CC=N1
InChIInChI=1S/C19H27N/c1-8-16(15(3)13-18(4,5)9-2)17-14-19(6,7)11-10-12-20-17/h8-14,16H,1-2H2,3-7H3
InChIKeyIFJKDPHUTFUKQK-UHFFFAOYSA-N
MW269.43 g/mol
LogP5.50
Rot. Bonds5

About 4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine

4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine (PubChem CID 145369488) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is 4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine.

Molecular Properties

Compound Name4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine
PubChem CID145369488
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine
SMILESC=CC(C(C)=CC(C)(C)C=C)C1=CC(C)(C)C=CC=N1
InChIInChI=1S/C19H27N/c1-8-16(15(3)13-18(4,5)9-2)17-14-19(6,7)11-10-12-20-17/h8-14,16H,1-2H2,3-7H3
InChIKeyIFJKDPHUTFUKQK-UHFFFAOYSA-N
XLogP5.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
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 4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine?
The IUPAC name of 4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine (CID 145369488) is 4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine.
What is the SMILES notation for 4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine?
The canonical SMILES for 4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine is C=CC(C(C)=CC(C)(C)C=C)C1=CC(C)(C)C=CC=N1.
What is the InChIKey of 4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine?
The InChIKey is IFJKDPHUTFUKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-8-16(15(3)13-18(4,5)9-2)17-14-19(6,7)11-10-12-20-17/h8-14,16H,1-2H2,3-7H3.
What are the key properties of 4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine?
4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine has a molecular weight of 269.43 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(4,6,6-trimethylocta-1,4,7-trien-3-yl)azepine is sourced from PubChem (CID 145369488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).