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

C16H22BrN3O — CID 79706556

IUPAC2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
SMILESCN1C2CCCC1CC(NC(=O)c1ccc(Br)cc1N)C2
InChIInChI=1S/C16H22BrN3O/c1-20-12-3-2-4-13(20)9-11(8-12)19-16(21)14-6-5-10(17)7-15(14)18/h5-7,11-13H,2-4,8-9,18H2,1H3,(H,19,21)
InChIKeyGVXSXVHWVVUCBD-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.78
Rot. Bonds2

About 2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide

2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide (PubChem CID 79706556) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
PubChem CID79706556
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
SMILESCN1C2CCCC1CC(NC(=O)c1ccc(Br)cc1N)C2
InChIInChI=1S/C16H22BrN3O/c1-20-12-3-2-4-13(20)9-11(8-12)19-16(21)14-6-5-10(17)7-15(14)18/h5-7,11-13H,2-4,8-9,18H2,1H3,(H,19,21)
InChIKeyGVXSXVHWVVUCBD-UHFFFAOYSA-N
XLogP2.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-hydroxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65471077
3-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470115
5-amino-2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 120647242
2-amino-4-bromo-N-(1-cyclopropylpiperidin-4-yl)benzamide
CID 79720090
2-amino-4-bromo-N-(1-propylpiperidin-4-yl)benzamide
CID 79722366
2-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyridine-3-carboxamide
CID 65471480
4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 80998387
3-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiophene-2-carboxamide
CID 65472913
4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide
CID 65470309
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
2-amino-4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 107221910
4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65472784

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The IUPAC name of 2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide (CID 79706556) is 2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The canonical SMILES for 2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide is CN1C2CCCC1CC(NC(=O)c1ccc(Br)cc1N)C2.
What is the InChIKey of 2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The InChIKey is GVXSXVHWVVUCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-20-12-3-2-4-13(20)9-11(8-12)19-16(21)14-6-5-10(17)7-15(14)18/h5-7,11-13H,2-4,8-9,18H2,1H3,(H,19,21).
What are the key properties of 2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide has a molecular weight of 352.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide is sourced from PubChem (CID 79706556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).