3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane

C13H26N2 — CID 138601296

IUPAC3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCC(C)N1CC2CC(C1)N2CCC
InChIInChI=1S/C13H26N2/c1-4-6-11(3)14-9-12-8-13(10-14)15(12)7-5-2/h11-13H,4-10H2,1-3H3
InChIKeyHIPRMYWYVIHPFT-UHFFFAOYSA-N
MW210.36 g/mol
LogP2.34
Rot. Bonds5

About 3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane

3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 138601296) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID138601296
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCC(C)N1CC2CC(C1)N2CCC
InChIInChI=1S/C13H26N2/c1-4-6-11(3)14-9-12-8-13(10-14)15(12)7-5-2/h11-13H,4-10H2,1-3H3
InChIKeyHIPRMYWYVIHPFT-UHFFFAOYSA-N
XLogP2.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane 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-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane (CID 138601296) is 3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane is CCCC(C)N1CC2CC(C1)N2CCC.
What is the InChIKey of 3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is HIPRMYWYVIHPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2/c1-4-6-11(3)14-9-12-8-13(10-14)15(12)7-5-2/h11-13H,4-10H2,1-3H3.
What are the key properties of 3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane?
3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 210.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 138601296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).