3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide

C15H19BrN2O — CID 79464819

IUPAC3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCN3CCCC23)cc1Br
InChIInChI=1S/C15H19BrN2O/c1-10-4-5-11(9-12(10)16)15(19)17-13-6-8-18-7-2-3-14(13)18/h4-5,9,13-14H,2-3,6-8H2,1H3,(H,17,19)
InChIKeyMUMIFEYMZHCLEA-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.72
Rot. Bonds2

About 3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide

3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide (PubChem CID 79464819) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
PubChem CID79464819
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCN3CCCC23)cc1Br
InChIInChI=1S/C15H19BrN2O/c1-10-4-5-11(9-12(10)16)15(19)17-13-6-8-18-7-2-3-14(13)18/h4-5,9,13-14H,2-3,6-8H2,1H3,(H,17,19)
InChIKeyMUMIFEYMZHCLEA-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 113247797
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide
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N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
3-bromo-N-(2-bromocycloheptyl)-4-methylbenzamide
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N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-hydroxybenzamide
CID 54967315
5-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylthiophene-2-carboxamide
CID 79964116
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3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
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4-bromo-2-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclopentyl]benzamide
CID 66681471
2-bromo-4-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 103765484
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide (CID 79464819) is 3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC2CCN3CCCC23)cc1Br.
What is the InChIKey of 3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide?
The InChIKey is MUMIFEYMZHCLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-10-4-5-11(9-12(10)16)15(19)17-13-6-8-18-7-2-3-14(13)18/h4-5,9,13-14H,2-3,6-8H2,1H3,(H,17,19).
What are the key properties of 3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide?
3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide has a molecular weight of 323.23 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide is sourced from PubChem (CID 79464819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).