11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene

C17H19NO2 — CID 46227479

IUPAC11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene
SMILESCCCCOc1cc2c3c(nc(C)cc3c1)C=C(C)O2
InChIInChI=1S/C17H19NO2/c1-4-5-6-19-14-9-13-7-11(2)18-15-8-12(3)20-16(10-14)17(13)15/h7-10H,4-6H2,1-3H3
InChIKeyXCZFJRXDXPQLGM-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.48
Rot. Bonds4

About 11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene

11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 46227479) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID46227479
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene
SMILESCCCCOc1cc2c3c(nc(C)cc3c1)C=C(C)O2
InChIInChI=1S/C17H19NO2/c1-4-5-6-19-14-9-13-7-11(2)18-15-8-12(3)20-16(10-14)17(13)15/h7-10H,4-6H2,1-3H3
InChIKeyXCZFJRXDXPQLGM-UHFFFAOYSA-N
XLogP4.48
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene (CID 46227479) is 11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene is CCCCOc1cc2c3c(nc(C)cc3c1)C=C(C)O2.
What is the InChIKey of 11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is XCZFJRXDXPQLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-4-5-6-19-14-9-13-7-11(2)18-15-8-12(3)20-16(10-14)17(13)15/h7-10H,4-6H2,1-3H3.
What are the key properties of 11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene?
11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 269.34 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butoxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 46227479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).