1-azabicyclo[2.2.2]octane-2,2-diamine

C7H15N3 — CID 69258155

IUPAC1-azabicyclo[2.2.2]octane-2,2-diamine
SMILESNC1(N)CC2CCN1CC2
InChIInChI=1S/C7H15N3/c8-7(9)5-6-1-3-10(7)4-2-6/h6H,1-5,8-9H2
InChIKeyWURQPQDONQJGNX-UHFFFAOYSA-N
MW141.22 g/mol
LogP-0.33
Rot. Bonds

About 1-azabicyclo[2.2.2]octane-2,2-diamine

1-azabicyclo[2.2.2]octane-2,2-diamine (PubChem CID 69258155) has the molecular formula C7H15N3 and a molecular weight of 141.22 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane-2,2-diamine.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane-2,2-diamine
PubChem CID69258155
Molecular FormulaC7H15N3
Molecular Weight141.22 g/mol
Exact Mass141.13
IUPAC Name1-azabicyclo[2.2.2]octane-2,2-diamine
SMILESNC1(N)CC2CCN1CC2
InChIInChI=1S/C7H15N3/c8-7(9)5-6-1-3-10(7)4-2-6/h6H,1-5,8-9H2
InChIKeyWURQPQDONQJGNX-UHFFFAOYSA-N
XLogP-0.33
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane-2,2-diamine?
The IUPAC name of 1-azabicyclo[2.2.2]octane-2,2-diamine (CID 69258155) is 1-azabicyclo[2.2.2]octane-2,2-diamine.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane-2,2-diamine?
The canonical SMILES for 1-azabicyclo[2.2.2]octane-2,2-diamine is NC1(N)CC2CCN1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octane-2,2-diamine?
The InChIKey is WURQPQDONQJGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3/c8-7(9)5-6-1-3-10(7)4-2-6/h6H,1-5,8-9H2.
What are the key properties of 1-azabicyclo[2.2.2]octane-2,2-diamine?
1-azabicyclo[2.2.2]octane-2,2-diamine has a molecular weight of 141.22 g/mol, XLogP of -0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane-2,2-diamine is sourced from PubChem (CID 69258155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).