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

C7H13BrN2 — CID 142694732

IUPACN-bromo-1-azabicyclo[2.2.2]octan-2-amine
SMILESBrNC1CC2CCN1CC2
InChIInChI=1S/C7H13BrN2/c8-9-7-5-6-1-3-10(7)4-2-6/h6-7,9H,1-5H2
InChIKeyUMFZJCULYMJFIC-UHFFFAOYSA-N
MW205.10 g/mol
LogP1.33
Rot. Bonds1

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

N-bromo-1-azabicyclo[2.2.2]octan-2-amine (PubChem CID 142694732) has the molecular formula C7H13BrN2 and a molecular weight of 205.10 g/mol. Its IUPAC name is N-bromo-1-azabicyclo[2.2.2]octan-2-amine.

Molecular Properties

Compound NameN-bromo-1-azabicyclo[2.2.2]octan-2-amine
PubChem CID142694732
Molecular FormulaC7H13BrN2
Molecular Weight205.10 g/mol
Exact Mass204.03
IUPAC NameN-bromo-1-azabicyclo[2.2.2]octan-2-amine
SMILESBrNC1CC2CCN1CC2
InChIInChI=1S/C7H13BrN2/c8-9-7-5-6-1-3-10(7)4-2-6/h6-7,9H,1-5H2
InChIKeyUMFZJCULYMJFIC-UHFFFAOYSA-N
XLogP1.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.10
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-bromo-1-azabicyclo[2.2.2]octan-2-amine?
The IUPAC name of N-bromo-1-azabicyclo[2.2.2]octan-2-amine (CID 142694732) is N-bromo-1-azabicyclo[2.2.2]octan-2-amine.
What is the SMILES notation for N-bromo-1-azabicyclo[2.2.2]octan-2-amine?
The canonical SMILES for N-bromo-1-azabicyclo[2.2.2]octan-2-amine is BrNC1CC2CCN1CC2.
What is the InChIKey of N-bromo-1-azabicyclo[2.2.2]octan-2-amine?
The InChIKey is UMFZJCULYMJFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2/c8-9-7-5-6-1-3-10(7)4-2-6/h6-7,9H,1-5H2.
What are the key properties of N-bromo-1-azabicyclo[2.2.2]octan-2-amine?
N-bromo-1-azabicyclo[2.2.2]octan-2-amine has a molecular weight of 205.10 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-1-azabicyclo[2.2.2]octan-2-amine is sourced from PubChem (CID 142694732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).