N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

C15H20BrClN2 — CID 82774176

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(NC1CN2CCC1CC2)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H20BrClN2/c1-10(13-3-2-12(16)8-14(13)17)18-15-9-19-6-4-11(15)5-7-19/h2-3,8,10-11,15,18H,4-7,9H2,1H3
InChIKeyIQZCOMXSMOWPCR-UHFFFAOYSA-N
MW343.70 g/mol
LogP3.85
Rot. Bonds3

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 82774176) has the molecular formula C15H20BrClN2 and a molecular weight of 343.70 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID82774176
Molecular FormulaC15H20BrClN2
Molecular Weight343.70 g/mol
Exact Mass342.05
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(NC1CN2CCC1CC2)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H20BrClN2/c1-10(13-3-2-12(16)8-14(13)17)18-15-9-19-6-4-11(15)5-7-19/h2-3,8,10-11,15,18H,4-7,9H2,1H3
InChIKeyIQZCOMXSMOWPCR-UHFFFAOYSA-N
XLogP3.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763532
N-[1-(2-bromophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195061
N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 81374392
4-N-[1-(4-bromo-2-chlorophenyl)ethyl]cyclohexane-1,4-diamine
CID 82774115
3-[1-(4-bromo-2-chlorophenyl)ethylamino]cyclohexan-1-ol
CID 82774818
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43545077
N-[(1R)-1-(4-bromophenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 114985358
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-ethylcyclohexan-1-amine
CID 82774731
N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195096
N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763522
N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dicyclopropylethanamine
CID 82774515

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 82774176) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is CC(NC1CN2CCC1CC2)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is IQZCOMXSMOWPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2/c1-10(13-3-2-12(16)8-14(13)17)18-15-9-19-6-4-11(15)5-7-19/h2-3,8,10-11,15,18H,4-7,9H2,1H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 343.70 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 82774176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).