8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine

C11H19NO — CID 18428581

IUPAC8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine
SMILESC=CCC1CCCCC/C(OC)=N\1
InChIInChI=1S/C11H19NO/c1-3-7-10-8-5-4-6-9-11(12-10)13-2/h3,10H,1,4-9H2,2H3/b12-11+
InChIKeyCJBODXKMDQWISQ-VAWYXSNFSA-N
MW181.28 g/mol
LogP2.94
Rot. Bonds2

About 8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine

8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine (PubChem CID 18428581) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine.

Molecular Properties

Compound Name8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine
PubChem CID18428581
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine
SMILESC=CCC1CCCCC/C(OC)=N\1
InChIInChI=1S/C11H19NO/c1-3-7-10-8-5-4-6-9-11(12-10)13-2/h3,10H,1,4-9H2,2H3/b12-11+
InChIKeyCJBODXKMDQWISQ-VAWYXSNFSA-N
XLogP2.94
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine?
The IUPAC name of 8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine (CID 18428581) is 8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine.
What is the SMILES notation for 8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine?
The canonical SMILES for 8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine is C=CCC1CCCCC/C(OC)=N\1.
What is the InChIKey of 8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine?
The InChIKey is CJBODXKMDQWISQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-7-10-8-5-4-6-9-11(12-10)13-2/h3,10H,1,4-9H2,2H3/b12-11+.
What are the key properties of 8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine?
8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine has a molecular weight of 181.28 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-prop-2-enyl-2,3,4,5,6,7-hexahydroazocine is sourced from PubChem (CID 18428581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).