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

C16H17BrN2O — CID 116599054

IUPAC4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one
SMILESCC(C(=O)Cc1ccc(Br)cn1)C(N)c1ccccc1
InChIInChI=1S/C16H17BrN2O/c1-11(16(18)12-5-3-2-4-6-12)15(20)9-14-8-7-13(17)10-19-14/h2-8,10-11,16H,9,18H2,1H3
InChIKeyGCNQRACMLVKUEV-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.29
Rot. Bonds5

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

4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one (PubChem CID 116599054) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one
PubChem CID116599054
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one
SMILESCC(C(=O)Cc1ccc(Br)cn1)C(N)c1ccccc1
InChIInChI=1S/C16H17BrN2O/c1-11(16(18)12-5-3-2-4-6-12)15(20)9-14-8-7-13(17)10-19-14/h2-8,10-11,16H,9,18H2,1H3
InChIKeyGCNQRACMLVKUEV-UHFFFAOYSA-N
XLogP3.29
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one
CID 116556867
4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one
CID 116599027
1-amino-3-(5-bromo-2-pyridinyl)-1-thiophen-2-ylpropan-2-one
CID 116601689
4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one
CID 116598997
4-amino-1-imidazo[2,1-b][1,3]thiazol-6-yl-3-methyl-4-phenylbutan-2-one
CID 116599074
4-amino-1-(2,5-dimethylphenyl)-3-methyl-4-phenylbutan-2-one
CID 116599033
1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
CID 104798819
5-bromo-2-(3-chloro-2-methyl-3-phenylpropyl)pyridine
CID 104846463
1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one
CID 115800900
1-(5-bromo-2-pyridinyl)-4-methyl-3-phenylhexan-2-ol
CID 115833121
2-[5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-pyridinyl]acetic acid
CID 107341049
3,4-dimethyl-1-(5-methyl-2-pyridinyl)pentan-2-one
CID 66448497

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one?
The IUPAC name of 4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one (CID 116599054) is 4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one.
What is the SMILES notation for 4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one?
The canonical SMILES for 4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one is CC(C(=O)Cc1ccc(Br)cn1)C(N)c1ccccc1.
What is the InChIKey of 4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one?
The InChIKey is GCNQRACMLVKUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-11(16(18)12-5-3-2-4-6-12)15(20)9-14-8-7-13(17)10-19-14/h2-8,10-11,16H,9,18H2,1H3.
What are the key properties of 4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one?
4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one has a molecular weight of 333.23 g/mol, XLogP of 3.29, 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-2-pyridinyl)-3-methyl-4-phenylbutan-2-one is sourced from PubChem (CID 116599054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).