N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C21H24Br2N2O — CID 17159511

IUPACN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESBrc1cc(CNC2CN3CCC2CC3)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C21H24Br2N2O/c22-18-10-16(12-24-20-13-25-8-6-17(20)7-9-25)11-19(23)21(18)26-14-15-4-2-1-3-5-15/h1-5,10-11,17,20,24H,6-9,12-14H2
InChIKeyCOWGTSCRCLBENP-UHFFFAOYSA-N
MW480.24 g/mol
LogP4.97
Rot. Bonds6

About N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 17159511) has the molecular formula C21H24Br2N2O and a molecular weight of 480.24 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID17159511
Molecular FormulaC21H24Br2N2O
Molecular Weight480.24 g/mol
Exact Mass478.03
IUPAC NameN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESBrc1cc(CNC2CN3CCC2CC3)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C21H24Br2N2O/c22-18-10-16(12-24-20-13-25-8-6-17(20)7-9-25)11-19(23)21(18)26-14-15-4-2-1-3-5-15/h1-5,10-11,17,20,24H,6-9,12-14H2
InChIKeyCOWGTSCRCLBENP-UHFFFAOYSA-N
XLogP4.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.24
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158898
N-[(3-bromo-4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 83236019
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159388
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158901
(3R)-N-[(3-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834296
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158925
N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159368
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158943
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158805
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158799
N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17159343

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 17159511) is N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Brc1cc(CNC2CN3CCC2CC3)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is COWGTSCRCLBENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2N2O/c22-18-10-16(12-24-20-13-25-8-6-17(20)7-9-25)11-19(23)21(18)26-14-15-4-2-1-3-5-15/h1-5,10-11,17,20,24H,6-9,12-14H2.
What are the key properties of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 480.24 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 17159511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).