2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane

C25H53N3 — CID 159110091

IUPAC2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane
SMILESC1CC2CC1CN2.C1CC2CCC1CN2.C1CC2CCC1N2.CC.CC.CC
InChIInChI=1S/C7H13N.2C6H11N.3C2H6/c1-3-7-4-2-6(1)5-8-7;1-2-6-3-5(1)4-7-6;1-2-6-4-3-5(1)7-6;3*1-2/h6-8H,1-5H2;2*5-7H,1-4H2;3*1-2H3
InChIKeyKEJNDEDNDOKPLU-UHFFFAOYSA-N
MW395.72 g/mol
LogP5.89
Rot. Bonds

About 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane

2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane (PubChem CID 159110091) has the molecular formula C25H53N3 and a molecular weight of 395.72 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane
PubChem CID159110091
Molecular FormulaC25H53N3
Molecular Weight395.72 g/mol
Exact Mass395.42
IUPAC Name2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane
SMILESC1CC2CC1CN2.C1CC2CCC1CN2.C1CC2CCC1N2.CC.CC.CC
InChIInChI=1S/C7H13N.2C6H11N.3C2H6/c1-3-7-4-2-6(1)5-8-7;1-2-6-3-5(1)4-7-6;1-2-6-4-3-5(1)7-6;3*1-2/h6-8H,1-5H2;2*5-7H,1-4H2;3*1-2H3
InChIKeyKEJNDEDNDOKPLU-UHFFFAOYSA-N
XLogP5.89
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.72
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane with MolForge

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Related Compounds

6-Methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;7-methyl-7-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane
CID 143582964
7-methyl-7-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;N-methyl-1-(3-methylcyclopentyl)methanamine
CID 157049710
2-Methyl-2-azabicyclo[2.2.1]heptane;7-methyl-7-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane
CID 158361324
2-Azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;2,5-diazabicyclo[2.2.1]heptane
CID 160827301
Methane;2-methyl-2-azabicyclo[2.2.1]heptane;7-methyl-7-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane
CID 161373365

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane?
The IUPAC name of 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane (CID 159110091) is 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane?
The canonical SMILES for 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane is C1CC2CC1CN2.C1CC2CCC1CN2.C1CC2CCC1N2.CC.CC.CC.
What is the InChIKey of 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane?
The InChIKey is KEJNDEDNDOKPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.2C6H11N.3C2H6/c1-3-7-4-2-6(1)5-8-7;1-2-6-3-5(1)4-7-6;1-2-6-4-3-5(1)7-6;3*1-2/h6-8H,1-5H2;2*5-7H,1-4H2;3*1-2H3.
What are the key properties of 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane?
2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane has a molecular weight of 395.72 g/mol, XLogP of 5.89, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;ethane is sourced from PubChem (CID 159110091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).