1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone

C13H17BrN2O — CID 116569032

IUPAC1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone
SMILESNC1CCCC(C(=O)Cc2cncc(Br)c2)C1
InChIInChI=1S/C13H17BrN2O/c14-11-4-9(7-16-8-11)5-13(17)10-2-1-3-12(15)6-10/h4,7-8,10,12H,1-3,5-6,15H2
InChIKeySCZQAZRYLGBBJG-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.47
Rot. Bonds3

About 1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone

1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone (PubChem CID 116569032) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone
PubChem CID116569032
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone
SMILESNC1CCCC(C(=O)Cc2cncc(Br)c2)C1
InChIInChI=1S/C13H17BrN2O/c14-11-4-9(7-16-8-11)5-13(17)10-2-1-3-12(15)6-10/h4,7-8,10,12H,1-3,5-6,15H2
InChIKeySCZQAZRYLGBBJG-UHFFFAOYSA-N
XLogP2.47
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminocyclopentyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116587348
1-(3-aminocyclopentyl)-2-pyridin-4-ylethanone
CID 116587341
2-(5-bromo-3-pyridinyl)-1-piperidin-1-ylethanone
CID 18985988
2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone
CID 113454523
5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid
CID 159862381
2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone
CID 104799040
1-(1-aminocyclopropyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116576762
1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116587325
1-(3-aminocyclopentyl)-2-(3-bromo-4-fluorophenyl)ethanone
CID 116587183
1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116568812
2-[(5-bromo-3-pyridinyl)methyl-cyclopentylamino]acetamide
CID 113224901
1-(3-aminocyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116568846

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone?
The IUPAC name of 1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone (CID 116569032) is 1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone?
The canonical SMILES for 1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone is NC1CCCC(C(=O)Cc2cncc(Br)c2)C1.
What is the InChIKey of 1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone?
The InChIKey is SCZQAZRYLGBBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-11-4-9(7-16-8-11)5-13(17)10-2-1-3-12(15)6-10/h4,7-8,10,12H,1-3,5-6,15H2.
What are the key properties of 1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone?
1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone has a molecular weight of 297.20 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone is sourced from PubChem (CID 116569032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).