1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane

C16H21N — CID 3045746

IUPAC1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane
SMILESC=CCN1CC2(c3ccccc3)CCCC1C2
InChIInChI=1S/C16H21N/c1-2-11-17-13-16(10-6-9-15(17)12-16)14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2
InChIKeyHGLOLJDJUXKHGE-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.37
Rot. Bonds3

About 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane

1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane (PubChem CID 3045746) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane
PubChem CID3045746
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane
SMILESC=CCN1CC2(c3ccccc3)CCCC1C2
InChIInChI=1S/C16H21N/c1-2-11-17-13-16(10-6-9-15(17)12-16)14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2
InChIKeyHGLOLJDJUXKHGE-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane (CID 3045746) is 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane is C=CCN1CC2(c3ccccc3)CCCC1C2.
What is the InChIKey of 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane?
The InChIKey is HGLOLJDJUXKHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-2-11-17-13-16(10-6-9-15(17)12-16)14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2.
What are the key properties of 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane?
1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane has a molecular weight of 227.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 3045746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).