4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one

C12H17BrN2O — CID 116606465

IUPAC4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
SMILESCC(C)C(N)CC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-8(2)12(14)5-11(16)4-9-3-10(13)7-15-6-9/h3,6-8,12H,4-5,14H2,1-2H3
InChIKeyNALIDRHDEONXMT-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.33
Rot. Bonds5

About 4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one

4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one (PubChem CID 116606465) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
PubChem CID116606465
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
SMILESCC(C)C(N)CC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-8(2)12(14)5-11(16)4-9-3-10(13)7-15-6-9/h3,6-8,12H,4-5,14H2,1-2H3
InChIKeyNALIDRHDEONXMT-UHFFFAOYSA-N
XLogP2.33
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(3-bromophenyl)-5-methylhexan-2-one
CID 116606363
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
CID 103455295
4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
1-(5-bromo-3-pyridinyl)-3-pyridin-4-ylpropan-2-one
CID 104798805
1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one
CID 105128936
4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
CID 116606300
3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one
CID 116556893
1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
CID 104798962
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
CID 104798951
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-one
CID 116707295
4-amino-1-(4-iodophenyl)-5-methylhexan-2-one
CID 116606384

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one?
The IUPAC name of 4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one (CID 116606465) is 4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one.
What is the SMILES notation for 4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one?
The canonical SMILES for 4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one is CC(C)C(N)CC(=O)Cc1cncc(Br)c1.
What is the InChIKey of 4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one?
The InChIKey is NALIDRHDEONXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-8(2)12(14)5-11(16)4-9-3-10(13)7-15-6-9/h3,6-8,12H,4-5,14H2,1-2H3.
What are the key properties of 4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one?
4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one has a molecular weight of 285.19 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one is sourced from PubChem (CID 116606465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).