3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane

C18H36N4 — CID 162204752

IUPAC3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2.CC(C)N1CC2CC1CN2C
InChIInChI=1S/2C9H18N2/c1-9(2,3)11-5-7-4-8(6-11)10-7;1-7(2)11-6-8-4-9(11)5-10(8)3/h7-8,10H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3
InChIKeyZSARJHDHNXYYMR-UHFFFAOYSA-N
MW308.51 g/mol
LogP1.61
Rot. Bonds1

About 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane

3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 162204752) has the molecular formula C18H36N4 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID162204752
Molecular FormulaC18H36N4
Molecular Weight308.51 g/mol
Exact Mass308.29
IUPAC Name3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2.CC(C)N1CC2CC1CN2C
InChIInChI=1S/2C9H18N2/c1-9(2,3)11-5-7-4-8(6-11)10-7;1-7(2)11-6-8-4-9(11)5-10(8)3/h7-8,10H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3
InChIKeyZSARJHDHNXYYMR-UHFFFAOYSA-N
XLogP1.61
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]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-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane (CID 162204752) is 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1CC2CC(C1)N2.CC(C)N1CC2CC1CN2C.
What is the InChIKey of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is ZSARJHDHNXYYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18N2/c1-9(2,3)11-5-7-4-8(6-11)10-7;1-7(2)11-6-8-4-9(11)5-10(8)3/h7-8,10H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?
3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 308.51 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 162204752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).