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

C19H38N4 — CID 161378860

IUPAC3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2.CN1CC2CC1CN2C(C)(C)C
InChIInChI=1S/C10H20N2.C9H18N2/c1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-9(2,3)11-5-7-4-8(6-11)10-7/h8-9H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3
InChIKeyVRLHZQNENLYTDD-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.00
Rot. Bonds

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

3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 161378860) has the molecular formula C19H38N4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID161378860
Molecular FormulaC19H38N4
Molecular Weight322.54 g/mol
Exact Mass322.31
IUPAC Name3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2.CN1CC2CC1CN2C(C)(C)C
InChIInChI=1S/C10H20N2.C9H18N2/c1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-9(2,3)11-5-7-4-8(6-11)10-7/h8-9H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3
InChIKeyVRLHZQNENLYTDD-UHFFFAOYSA-N
XLogP2.00
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 161378860) is 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1CC2CC(C1)N2.CN1CC2CC1CN2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is VRLHZQNENLYTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.C9H18N2/c1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-9(2,3)11-5-7-4-8(6-11)10-7/h8-9H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 322.54 g/mol, XLogP of 2.00, 0 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-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 161378860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).