6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C17H25NO — CID 129169310

IUPAC6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCCCCOc1c(C)cc2c3c1CCCN3CCC2
InChIInChI=1S/C17H25NO/c1-3-4-11-19-17-13(2)12-14-7-5-9-18-10-6-8-15(17)16(14)18/h12H,3-11H2,1-2H3
InChIKeyYAIBSBHPUJYKLP-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.87
Rot. Bonds4

About 6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 129169310) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID129169310
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCCCCOc1c(C)cc2c3c1CCCN3CCC2
InChIInChI=1S/C17H25NO/c1-3-4-11-19-17-13(2)12-14-7-5-9-18-10-6-8-15(17)16(14)18/h12H,3-11H2,1-2H3
InChIKeyYAIBSBHPUJYKLP-UHFFFAOYSA-N
XLogP3.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 129169310) is 6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is CCCCOc1c(C)cc2c3c1CCCN3CCC2.
What is the InChIKey of 6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is YAIBSBHPUJYKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-4-11-19-17-13(2)12-14-7-5-9-18-10-6-8-15(17)16(14)18/h12H,3-11H2,1-2H3.
What are the key properties of 6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 259.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 129169310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).