3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine

C14H19BrFN3 — CID 104776450

IUPAC3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESNCC1(Nc2ccc(F)c(Br)c2)CN2CCC1CC2
InChIInChI=1S/C14H19BrFN3/c15-12-7-11(1-2-13(12)16)18-14(8-17)9-19-5-3-10(14)4-6-19/h1-2,7,10,18H,3-6,8-9,17H2
InChIKeyAIOBRKNLHBMIMX-UHFFFAOYSA-N
MW328.23 g/mol
LogP2.42
Rot. Bonds3

About 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine

3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 104776450) has the molecular formula C14H19BrFN3 and a molecular weight of 328.23 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID104776450
Molecular FormulaC14H19BrFN3
Molecular Weight328.23 g/mol
Exact Mass327.07
IUPAC Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESNCC1(Nc2ccc(F)c(Br)c2)CN2CCC1CC2
InChIInChI=1S/C14H19BrFN3/c15-12-7-11(1-2-13(12)16)18-14(8-17)9-19-5-3-10(14)4-6-19/h1-2,7,10,18H,3-6,8-9,17H2
InChIKeyAIOBRKNLHBMIMX-UHFFFAOYSA-N
XLogP2.42
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 104776450) is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine is NCC1(Nc2ccc(F)c(Br)c2)CN2CCC1CC2.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is AIOBRKNLHBMIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3/c15-12-7-11(1-2-13(12)16)18-14(8-17)9-19-5-3-10(14)4-6-19/h1-2,7,10,18H,3-6,8-9,17H2.
What are the key properties of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 328.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 104776450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).