3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one

C12H19BrN2O2 — CID 103962006

IUPAC3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one
SMILESCC(C)CCOCCn1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C12H19BrN2O2/c1-9(2)3-5-17-6-4-15-7-10(13)12(16)11(14)8-15/h7-9H,3-6,14H2,1-2H3
InChIKeyJHDPLAXLFCGUTG-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.26
Rot. Bonds6

About 3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one

3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one (PubChem CID 103962006) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one
PubChem CID103962006
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one
SMILESCC(C)CCOCCn1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C12H19BrN2O2/c1-9(2)3-5-17-6-4-15-7-10(13)12(16)11(14)8-15/h7-9H,3-6,14H2,1-2H3
InChIKeyJHDPLAXLFCGUTG-UHFFFAOYSA-N
XLogP2.26
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one?
The IUPAC name of 3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one (CID 103962006) is 3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one.
What is the SMILES notation for 3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one?
The canonical SMILES for 3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one is CC(C)CCOCCn1cc(N)c(=O)c(Br)c1.
What is the InChIKey of 3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one?
The InChIKey is JHDPLAXLFCGUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-9(2)3-5-17-6-4-15-7-10(13)12(16)11(14)8-15/h7-9H,3-6,14H2,1-2H3.
What are the key properties of 3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one?
3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one has a molecular weight of 303.20 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-1-[2-(3-methylbutoxy)ethyl]pyridin-4-one is sourced from PubChem (CID 103962006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).