3-heptyl-3,9-diazabicyclo[4.2.1]nonane

C14H28N2 — CID 81490155

IUPAC3-heptyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCCCCCCCN1CCC2CCC(C1)N2
InChIInChI=1S/C14H28N2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(12-16)15-13/h13-15H,2-12H2,1H3
InChIKeyVXBWXVOTDKZRHS-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.78
Rot. Bonds6

About 3-heptyl-3,9-diazabicyclo[4.2.1]nonane

3-heptyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 81490155) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 3-heptyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-heptyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID81490155
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name3-heptyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCCCCCCCN1CCC2CCC(C1)N2
InChIInChI=1S/C14H28N2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(12-16)15-13/h13-15H,2-12H2,1H3
InChIKeyVXBWXVOTDKZRHS-UHFFFAOYSA-N
XLogP2.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-heptyl-3,9-diazabicyclo[4.2.1]nonane 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 3-heptyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-heptyl-3,9-diazabicyclo[4.2.1]nonane (CID 81490155) is 3-heptyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-heptyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-heptyl-3,9-diazabicyclo[4.2.1]nonane is CCCCCCCN1CCC2CCC(C1)N2.
What is the InChIKey of 3-heptyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is VXBWXVOTDKZRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(12-16)15-13/h13-15H,2-12H2,1H3.
What are the key properties of 3-heptyl-3,9-diazabicyclo[4.2.1]nonane?
3-heptyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 224.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 81490155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).