3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one

C16H17BrN2O — CID 116598836

IUPAC3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(Br)cn1)c1ccc(N)cc1
InChIInChI=1S/C16H17BrN2O/c1-16(2,11-3-6-13(18)7-4-11)15(20)9-14-8-5-12(17)10-19-14/h3-8,10H,9,18H2,1-2H3
InChIKeyABMFVRALYGMOCM-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.52
Rot. Bonds4

About 3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one

3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one (PubChem CID 116598836) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one
PubChem CID116598836
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(Br)cn1)c1ccc(N)cc1
InChIInChI=1S/C16H17BrN2O/c1-16(2,11-3-6-13(18)7-4-11)15(20)9-14-8-5-12(17)10-19-14/h3-8,10H,9,18H2,1-2H3
InChIKeyABMFVRALYGMOCM-UHFFFAOYSA-N
XLogP3.52
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
CID 115801075
1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-one
CID 104799191
1-(5-amino-2-pyridinyl)-2-(4-bromophenyl)-2-methylpropan-1-one
CID 164562679
3-(4-aminophenyl)-1-(2-bromo-5-fluorophenyl)-3-methylbutan-2-one
CID 116598714
3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one
CID 116598810
3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one
CID 116598686
1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
CID 115800953
1-(5-amino-1-methylpyrazol-4-yl)-2-(5-bromo-2-pyridinyl)ethanone
CID 104799005
3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one
CID 116598766
1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 115800898
1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone
CID 116602703
1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one
CID 104798738

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one?
The IUPAC name of 3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one (CID 116598836) is 3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one is CC(C)(C(=O)Cc1ccc(Br)cn1)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one?
The InChIKey is ABMFVRALYGMOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-16(2,11-3-6-13(18)7-4-11)15(20)9-14-8-5-12(17)10-19-14/h3-8,10H,9,18H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one?
3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one has a molecular weight of 333.23 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one is sourced from PubChem (CID 116598836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).