3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene

C13H19N — CID 176961452

IUPAC3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene
SMILESCC(C)C12CCC3=C1C(C2)N=CCC3
InChIInChI=1S/C13H19N/c1-9(2)13-6-5-10-4-3-7-14-11(8-13)12(10)13/h7,9,11H,3-6,8H2,1-2H3
InChIKeyZHSWEMMMRXIIIY-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.36
Rot. Bonds1

About 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene

3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene (PubChem CID 176961452) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene.

Molecular Properties

Compound Name3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene
PubChem CID176961452
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene
SMILESCC(C)C12CCC3=C1C(C2)N=CCC3
InChIInChI=1S/C13H19N/c1-9(2)13-6-5-10-4-3-7-14-11(8-13)12(10)13/h7,9,11H,3-6,8H2,1-2H3
InChIKeyZHSWEMMMRXIIIY-UHFFFAOYSA-N
XLogP3.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene with MolForge

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

Launch Full Analysis

Related Compounds

(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
CID 12014503
(1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
CID 14143771
3,4,4-trimethyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]azepine
CID 144327147
(1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene
CID 12014504
4,7-Ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene
CID 101141415

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene?
The IUPAC name of 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene (CID 176961452) is 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene.
What is the SMILES notation for 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene?
The canonical SMILES for 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene is CC(C)C12CCC3=C1C(C2)N=CCC3.
What is the InChIKey of 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene?
The InChIKey is ZHSWEMMMRXIIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-9(2)13-6-5-10-4-3-7-14-11(8-13)12(10)13/h7,9,11H,3-6,8H2,1-2H3.
What are the key properties of 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene?
3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene has a molecular weight of 189.30 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene is sourced from PubChem (CID 176961452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).