N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide

C15H19BrN2O — CID 81472016

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CN3CCC2CC3)cc1Br
InChIInChI=1S/C15H19BrN2O/c1-10-2-3-12(8-13(10)16)15(19)17-14-9-18-6-4-11(14)5-7-18/h2-3,8,11,14H,4-7,9H2,1H3,(H,17,19)
InChIKeyNJNNSRASPHVWHA-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.58
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide (PubChem CID 81472016) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
PubChem CID81472016
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CN3CCC2CC3)cc1Br
InChIInChI=1S/C15H19BrN2O/c1-10-2-3-12(8-13(10)16)15(19)17-14-9-18-6-4-11(14)5-7-18/h2-3,8,11,14H,4-7,9H2,1H3,(H,17,19)
InChIKeyNJNNSRASPHVWHA-UHFFFAOYSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-4-(methylamino)benzamide
CID 63210546
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
3-bromo-N-(1,3-dimethylpiperidin-4-yl)-4-methylbenzamide
CID 113247797
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylbenzamide
CID 91948829
3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
CID 79464819
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide (CID 81472016) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide is Cc1ccc(C(=O)NC2CN3CCC2CC3)cc1Br.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide?
The InChIKey is NJNNSRASPHVWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-10-2-3-12(8-13(10)16)15(19)17-14-9-18-6-4-11(14)5-7-18/h2-3,8,11,14H,4-7,9H2,1H3,(H,17,19).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide has a molecular weight of 323.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide is sourced from PubChem (CID 81472016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).