N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C15H20Br2N2O — CID 17158943

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1c(Br)cc(Br)cc1CNC1CN2CCC1CC2
InChIInChI=1S/C15H20Br2N2O/c1-20-15-11(6-12(16)7-13(15)17)8-18-14-9-19-4-2-10(14)3-5-19/h6-7,10,14,18H,2-5,8-9H2,1H3
InChIKeyGLYLZWSXEZMWMO-UHFFFAOYSA-N
MW404.15 g/mol
LogP3.40
Rot. Bonds4

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 17158943) has the molecular formula C15H20Br2N2O and a molecular weight of 404.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID17158943
Molecular FormulaC15H20Br2N2O
Molecular Weight404.15 g/mol
Exact Mass401.99
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1c(Br)cc(Br)cc1CNC1CN2CCC1CC2
InChIInChI=1S/C15H20Br2N2O/c1-20-15-11(6-12(16)7-13(15)17)8-18-14-9-19-4-2-10(14)3-5-19/h6-7,10,14,18H,2-5,8-9H2,1H3
InChIKeyGLYLZWSXEZMWMO-UHFFFAOYSA-N
XLogP3.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158940
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158941
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350
N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199346
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763481
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61209102
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159511
N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43123617
N-[(3-bromo-4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 83236019
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222614
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79861903

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 17158943) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1c(Br)cc(Br)cc1CNC1CN2CCC1CC2.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is GLYLZWSXEZMWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2N2O/c1-20-15-11(6-12(16)7-13(15)17)8-18-14-9-19-4-2-10(14)3-5-19/h6-7,10,14,18H,2-5,8-9H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 404.15 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 17158943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).