N-butyl-1-azabicyclo[2.2.2]octan-2-amine

C11H22N2 — CID 22442344

IUPACN-butyl-1-azabicyclo[2.2.2]octan-2-amine
SMILESCCCCNC1CC2CCN1CC2
InChIInChI=1S/C11H22N2/c1-2-3-6-12-11-9-10-4-7-13(11)8-5-10/h10-12H,2-9H2,1H3
InChIKeyGPKCBKAUSBIPFN-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.82
Rot. Bonds4

About N-butyl-1-azabicyclo[2.2.2]octan-2-amine

N-butyl-1-azabicyclo[2.2.2]octan-2-amine (PubChem CID 22442344) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is N-butyl-1-azabicyclo[2.2.2]octan-2-amine.

Molecular Properties

Compound NameN-butyl-1-azabicyclo[2.2.2]octan-2-amine
PubChem CID22442344
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC NameN-butyl-1-azabicyclo[2.2.2]octan-2-amine
SMILESCCCCNC1CC2CCN1CC2
InChIInChI=1S/C11H22N2/c1-2-3-6-12-11-9-10-4-7-13(11)8-5-10/h10-12H,2-9H2,1H3
InChIKeyGPKCBKAUSBIPFN-UHFFFAOYSA-N
XLogP1.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-azabicyclo[2.2.2]octan-2-amine?
The IUPAC name of N-butyl-1-azabicyclo[2.2.2]octan-2-amine (CID 22442344) is N-butyl-1-azabicyclo[2.2.2]octan-2-amine.
What is the SMILES notation for N-butyl-1-azabicyclo[2.2.2]octan-2-amine?
The canonical SMILES for N-butyl-1-azabicyclo[2.2.2]octan-2-amine is CCCCNC1CC2CCN1CC2.
What is the InChIKey of N-butyl-1-azabicyclo[2.2.2]octan-2-amine?
The InChIKey is GPKCBKAUSBIPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-2-3-6-12-11-9-10-4-7-13(11)8-5-10/h10-12H,2-9H2,1H3.
What are the key properties of N-butyl-1-azabicyclo[2.2.2]octan-2-amine?
N-butyl-1-azabicyclo[2.2.2]octan-2-amine has a molecular weight of 182.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-azabicyclo[2.2.2]octan-2-amine is sourced from PubChem (CID 22442344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).