4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide

C16H20BrClN2O — CID 80998387

IUPAC4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
SMILESCN1C2CCCC1CC(NC(=O)c1ccc(Br)c(Cl)c1)C2
InChIInChI=1S/C16H20BrClN2O/c1-20-12-3-2-4-13(20)9-11(8-12)19-16(21)10-5-6-14(17)15(18)7-10/h5-7,11-13H,2-4,8-9H2,1H3,(H,19,21)
InChIKeyVUNSXDKWIDFPPH-UHFFFAOYSA-N
MW371.71 g/mol
LogP3.85
Rot. Bonds2

About 4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide

4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide (PubChem CID 80998387) has the molecular formula C16H20BrClN2O and a molecular weight of 371.71 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
PubChem CID80998387
Molecular FormulaC16H20BrClN2O
Molecular Weight371.71 g/mol
Exact Mass370.04
IUPAC Name4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
SMILESCN1C2CCCC1CC(NC(=O)c1ccc(Br)c(Cl)c1)C2
InChIInChI=1S/C16H20BrClN2O/c1-20-12-3-2-4-13(20)9-11(8-12)19-16(21)10-5-6-14(17)15(18)7-10/h5-7,11-13H,2-4,8-9H2,1H3,(H,19,21)
InChIKeyVUNSXDKWIDFPPH-UHFFFAOYSA-N
XLogP3.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65472784
3-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470115
4-bromo-3-chloro-N-cyclohexylbenzamide
CID 81295345
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
4-fluoro-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470275
4-bromo-3-chloro-N-(4,4-dimethylcyclohexyl)benzamide
CID 81308376
4-bromo-3-chloro-N-(oxan-3-yl)benzamide
CID 81004514
3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470268
4-bromo-3-chloro-N-cyclopent-3-en-1-ylbenzamide
CID 115703314
2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 79706556
4-(aminomethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892080
4-bromo-3-chloro-N-(4-propylcyclohexyl)benzamide
CID 81308175

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The IUPAC name of 4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide (CID 80998387) is 4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide is CN1C2CCCC1CC(NC(=O)c1ccc(Br)c(Cl)c1)C2.
What is the InChIKey of 4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The InChIKey is VUNSXDKWIDFPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O/c1-20-12-3-2-4-13(20)9-11(8-12)19-16(21)10-5-6-14(17)15(18)7-10/h5-7,11-13H,2-4,8-9H2,1H3,(H,19,21).
What are the key properties of 4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide has a molecular weight of 371.71 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide is sourced from PubChem (CID 80998387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).