3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one

C12H17BrN2O — CID 116556867

IUPAC3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one
SMILESCCCCC(N)C(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN2O/c1-2-3-4-11(14)12(16)7-10-6-5-9(13)8-15-10/h5-6,8,11H,2-4,7,14H2,1H3
InChIKeyDCFDKUMBWIQTRB-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.47
Rot. Bonds6

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

3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one (PubChem CID 116556867) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one.

Molecular Properties

Compound Name3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one
PubChem CID116556867
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one
SMILESCCCCC(N)C(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN2O/c1-2-3-4-11(14)12(16)7-10-6-5-9(13)8-15-10/h5-6,8,11H,2-4,7,14H2,1H3
InChIKeyDCFDKUMBWIQTRB-UHFFFAOYSA-N
XLogP2.47
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one
CID 115800900
3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one
CID 116556893
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one
CID 116599054
1-amino-3-(5-bromo-2-pyridinyl)-1-thiophen-2-ylpropan-2-one
CID 116601689
ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
CID 104797590
1-(5-bromo-2-pyridinyl)pentan-1-amine
CID 70087058
1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate
CID 104797580
1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
CID 115801075
2-(5-bromo-2-pyridinyl)-1-(5-bromo-3-pyridinyl)ethanone
CID 104799249
1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-one
CID 104799191

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one?
The IUPAC name of 3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one (CID 116556867) is 3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one.
What is the SMILES notation for 3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one?
The canonical SMILES for 3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one is CCCCC(N)C(=O)Cc1ccc(Br)cn1.
What is the InChIKey of 3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one?
The InChIKey is DCFDKUMBWIQTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-2-3-4-11(14)12(16)7-10-6-5-9(13)8-15-10/h5-6,8,11H,2-4,7,14H2,1H3.
What are the key properties of 3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one?
3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one has a molecular weight of 285.19 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one is sourced from PubChem (CID 116556867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).