N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine

C15H20BrClN2O — CID 43690803

IUPACN-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCOc1c(Br)cc(Cl)cc1NC1CN2CCC1CC2
InChIInChI=1S/C15H20BrClN2O/c1-2-20-15-12(16)7-11(17)8-13(15)18-14-9-19-5-3-10(14)4-6-19/h7-8,10,14,18H,2-6,9H2,1H3
InChIKeyMNGNGPZVHLDJID-UHFFFAOYSA-N
MW359.70 g/mol
LogP4.01
Rot. Bonds4

About N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43690803) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43690803
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCOc1c(Br)cc(Cl)cc1NC1CN2CCC1CC2
InChIInChI=1S/C15H20BrClN2O/c1-2-20-15-12(16)7-11(17)8-13(15)18-14-9-19-5-3-10(14)4-6-19/h7-8,10,14,18H,2-6,9H2,1H3
InChIKeyMNGNGPZVHLDJID-UHFFFAOYSA-N
XLogP4.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43690803) is N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine is CCOc1c(Br)cc(Cl)cc1NC1CN2CCC1CC2.
What is the InChIKey of N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is MNGNGPZVHLDJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2O/c1-2-20-15-12(16)7-11(17)8-13(15)18-14-9-19-5-3-10(14)4-6-19/h7-8,10,14,18H,2-6,9H2,1H3.
What are the key properties of N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 359.70 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43690803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).