2-bromo-1-azabicyclo[2.2.2]octan-2-amine

C7H13BrN2 — CID 66702754

IUPAC2-bromo-1-azabicyclo[2.2.2]octan-2-amine
SMILESNC1(Br)CC2CCN1CC2
InChIInChI=1S/C7H13BrN2/c8-7(9)5-6-1-3-10(7)4-2-6/h6H,1-5,9H2
InChIKeyPFNSTJYFAWNIEI-UHFFFAOYSA-N
MW205.10 g/mol
LogP1.11
Rot. Bonds

About 2-bromo-1-azabicyclo[2.2.2]octan-2-amine

2-bromo-1-azabicyclo[2.2.2]octan-2-amine (PubChem CID 66702754) has the molecular formula C7H13BrN2 and a molecular weight of 205.10 g/mol. Its IUPAC name is 2-bromo-1-azabicyclo[2.2.2]octan-2-amine.

Molecular Properties

Compound Name2-bromo-1-azabicyclo[2.2.2]octan-2-amine
PubChem CID66702754
Molecular FormulaC7H13BrN2
Molecular Weight205.10 g/mol
Exact Mass204.03
IUPAC Name2-bromo-1-azabicyclo[2.2.2]octan-2-amine
SMILESNC1(Br)CC2CCN1CC2
InChIInChI=1S/C7H13BrN2/c8-7(9)5-6-1-3-10(7)4-2-6/h6H,1-5,9H2
InChIKeyPFNSTJYFAWNIEI-UHFFFAOYSA-N
XLogP1.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.10
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-azabicyclo[2.2.2]octan-2-amine?
The IUPAC name of 2-bromo-1-azabicyclo[2.2.2]octan-2-amine (CID 66702754) is 2-bromo-1-azabicyclo[2.2.2]octan-2-amine.
What is the SMILES notation for 2-bromo-1-azabicyclo[2.2.2]octan-2-amine?
The canonical SMILES for 2-bromo-1-azabicyclo[2.2.2]octan-2-amine is NC1(Br)CC2CCN1CC2.
What is the InChIKey of 2-bromo-1-azabicyclo[2.2.2]octan-2-amine?
The InChIKey is PFNSTJYFAWNIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2/c8-7(9)5-6-1-3-10(7)4-2-6/h6H,1-5,9H2.
What are the key properties of 2-bromo-1-azabicyclo[2.2.2]octan-2-amine?
2-bromo-1-azabicyclo[2.2.2]octan-2-amine has a molecular weight of 205.10 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-azabicyclo[2.2.2]octan-2-amine is sourced from PubChem (CID 66702754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).