2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine

C16H24BrN3 — CID 79974007

IUPAC2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(Br)cc1)C1CN2CCN1CC2
InChIInChI=1S/C16H24BrN3/c1-2-18-15(11-13-3-5-14(17)6-4-13)16-12-19-7-9-20(16)10-8-19/h3-6,15-16,18H,2,7-12H2,1H3
InChIKeyTXHNJNAXPFOTBP-UHFFFAOYSA-N
MW338.29 g/mol
LogP1.97
Rot. Bonds5

About 2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine

2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine (PubChem CID 79974007) has the molecular formula C16H24BrN3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine
PubChem CID79974007
Molecular FormulaC16H24BrN3
Molecular Weight338.29 g/mol
Exact Mass337.12
IUPAC Name2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(Br)cc1)C1CN2CCN1CC2
InChIInChI=1S/C16H24BrN3/c1-2-18-15(11-13-3-5-14(17)6-4-13)16-12-19-7-9-20(16)10-8-19/h3-6,15-16,18H,2,7-12H2,1H3
InChIKeyTXHNJNAXPFOTBP-UHFFFAOYSA-N
XLogP1.97
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine (CID 79974007) is 2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine is CCNC(Cc1ccc(Br)cc1)C1CN2CCN1CC2.
What is the InChIKey of 2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine?
The InChIKey is TXHNJNAXPFOTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3/c1-2-18-15(11-13-3-5-14(17)6-4-13)16-12-19-7-9-20(16)10-8-19/h3-6,15-16,18H,2,7-12H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine?
2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine has a molecular weight of 338.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine is sourced from PubChem (CID 79974007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).