3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane

C46H91N9 — CID 165016314

About 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane

3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 165016314) has the molecular formula C46H91N9 and a molecular weight of 770.30 g/mol. Its IUPAC name is 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
• PubChem CID: 165016314
• Molecular Formula: C46H91N9
• Molecular Weight: 770.30 g/mol
• Exact Mass: 769.74
• IUPAC Name: 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
• SMILES: CC(C)(C)N1C2CCC1CNC2.CC(C)(C)N1CC2CC(C1)N2.CC(C)(C)N1CC2CCC(C1)N2.CC(C)N1CC2CC(C2)C1.CC(C)N1CC2CC1CN2
• InChI: InChI=1S/2C10H20N2.C9H18N2.C9H17N.C8H16N2/c1-10(2,3)12-6-8-4-5-9(7-12)11-8;1-10(2,3)12-8-4-5-9(12)7-11-6-8;1-9(2,3)11-5-7-4-8(6-11)10-7;1-7(2)10-5-8-3-9(4-8)6-10;1-6(2)10-5-7-3-8(10)4-9-7/h2*8-9,11H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3;7-9H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3
• InChIKey: KLZUEUSUSZQPLQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 64.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.30
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?

The IUPAC name of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane (CID 165016314) is 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?

The canonical SMILES for 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1C2CCC1CNC2.CC(C)(C)N1CC2CC(C1)N2.CC(C)(C)N1CC2CCC(C1)N2.CC(C)N1CC2CC(C2)C1.CC(C)N1CC2CC1CN2.

What is the InChIKey of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?

The InChIKey is KLZUEUSUSZQPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20N2.C9H18N2.C9H17N.C8H16N2/c1-10(2,3)12-6-8-4-5-9(7-12)11-8;1-10(2,3)12-8-4-5-9(12)7-11-6-8;1-9(2,3)11-5-7-4-8(6-11)10-7;1-7(2)10-5-8-3-9(4-8)6-10;1-6(2)10-5-7-3-8(10)4-9-7/h2*8-9,11H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3;7-9H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3.

What are the key properties of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?

3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 770.30 g/mol, XLogP of 5.45, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 165016314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).