1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone

C16H21BrN2O — CID 82966587

IUPAC1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CCC2CCC(C1)N2C
InChIInChI=1S/C16H21BrN2O/c1-11(20)15-6-3-12(17)9-16(15)19-8-7-13-4-5-14(10-19)18(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3
InChIKeyNFPJUCTWBIYKFW-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.32
Rot. Bonds2

About 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone

1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone (PubChem CID 82966587) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone
PubChem CID82966587
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CCC2CCC(C1)N2C
InChIInChI=1S/C16H21BrN2O/c1-11(20)15-6-3-12(17)9-16(15)19-8-7-13-4-5-14(10-19)18(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3
InChIKeyNFPJUCTWBIYKFW-UHFFFAOYSA-N
XLogP3.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone with MolForge

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Related Compounds

4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 79170933
2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 107540379
(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114372546
1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966964
4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 63170298
1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone
CID 114410216
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 79170793
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
CID 82967298
5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide
CID 129432536
1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone
CID 82954204
1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967445

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone (CID 82966587) is 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone is CC(=O)c1ccc(Br)cc1N1CCC2CCC(C1)N2C.
What is the InChIKey of 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone?
The InChIKey is NFPJUCTWBIYKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-11(20)15-6-3-12(17)9-16(15)19-8-7-13-4-5-14(10-19)18(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone?
1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone has a molecular weight of 337.26 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone is sourced from PubChem (CID 82966587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).