2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

C28H30Br2N2O — CID 67825466

IUPAC2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccccc1N(C)C1C2CCN(CC2)C1C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C28H30Br2N2O/c1-31(24-5-3-4-6-25(24)33-2)27-21-15-17-32(18-16-21)28(27)26(19-7-11-22(29)12-8-19)20-9-13-23(30)14-10-20/h3-14,21,26-28H,15-18H2,1-2H3
InChIKeyTWKZVQYFIWVTMD-UHFFFAOYSA-N
MW570.37 g/mol
LogP6.95
Rot. Bonds6

About 2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67825466) has the molecular formula C28H30Br2N2O and a molecular weight of 570.37 g/mol. Its IUPAC name is 2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67825466
Molecular FormulaC28H30Br2N2O
Molecular Weight570.37 g/mol
Exact Mass568.07
IUPAC Name2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccccc1N(C)C1C2CCN(CC2)C1C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C28H30Br2N2O/c1-31(24-5-3-4-6-25(24)33-2)27-21-15-17-32(18-16-21)28(27)26(19-7-11-22(29)12-8-19)20-9-13-23(30)14-10-20/h3-14,21,26-28H,15-18H2,1-2H3
InChIKeyTWKZVQYFIWVTMD-UHFFFAOYSA-N
XLogP6.95
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.37
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 67825466) is 2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is COc1ccccc1N(C)C1C2CCN(CC2)C1C(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is TWKZVQYFIWVTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Br2N2O/c1-31(24-5-3-4-6-25(24)33-2)27-21-15-17-32(18-16-21)28(27)26(19-7-11-22(29)12-8-19)20-9-13-23(30)14-10-20/h3-14,21,26-28H,15-18H2,1-2H3.
What are the key properties of 2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 570.37 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-bromophenyl)methyl]-N-(2-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67825466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).