5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one

C15H17BrN2O2 — CID 83133851

IUPAC5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one
SMILESCc1cc(OCCCn2cc(N)ccc2=O)ccc1Br
InChIInChI=1S/C15H17BrN2O2/c1-11-9-13(4-5-14(11)16)20-8-2-7-18-10-12(17)3-6-15(18)19/h3-6,9-10H,2,7-8,17H2,1H3
InChIKeyGGFQXPJHIUAIKD-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.97
Rot. Bonds5

About 5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one

5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one (PubChem CID 83133851) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one
PubChem CID83133851
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one
SMILESCc1cc(OCCCn2cc(N)ccc2=O)ccc1Br
InChIInChI=1S/C15H17BrN2O2/c1-11-9-13(4-5-14(11)16)20-8-2-7-18-10-12(17)3-6-15(18)19/h3-6,9-10H,2,7-8,17H2,1H3
InChIKeyGGFQXPJHIUAIKD-UHFFFAOYSA-N
XLogP2.97
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[3-(3-fluorophenoxy)propyl]pyridin-2-one
CID 43259980
1-[2-(4-amino-3-methylphenoxy)ethyl]-5-bromopyridin-2-one
CID 82152119
5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one
CID 107656019
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
5-amino-1-[3-(2-chloro-5-methylphenoxy)propyl]pyridin-2-one
CID 43260232
1-[2-(4-aminophenoxy)ethyl]-5-bromopyridin-2-one
CID 43365768
5-amino-1-[2-(4-butylphenoxy)ethyl]pyridin-2-one
CID 115492319
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
5-amino-1-[3-[3-(2-methoxyethoxy)propoxy]propyl]pyridin-2-one
CID 103401156
5-amino-1-[2-(2,3,5-trimethylphenoxy)ethyl]pyridin-2-one
CID 43260140
5-amino-1-[2-(4-methylsulfonylphenoxy)ethyl]pyridin-2-one
CID 43806876

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one?
The IUPAC name of 5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one (CID 83133851) is 5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one.
What is the SMILES notation for 5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one?
The canonical SMILES for 5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one is Cc1cc(OCCCn2cc(N)ccc2=O)ccc1Br.
What is the InChIKey of 5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one?
The InChIKey is GGFQXPJHIUAIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-11-9-13(4-5-14(11)16)20-8-2-7-18-10-12(17)3-6-15(18)19/h3-6,9-10H,2,7-8,17H2,1H3.
What are the key properties of 5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one?
5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one has a molecular weight of 337.22 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one is sourced from PubChem (CID 83133851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).