5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one

C13H19BrN2O2 — CID 83134085

IUPAC5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one
SMILESCc1cc(Br)cn(CCNCC2CCCO2)c1=O
InChIInChI=1S/C13H19BrN2O2/c1-10-7-11(14)9-16(13(10)17)5-4-15-8-12-3-2-6-18-12/h7,9,12,15H,2-6,8H2,1H3
InChIKeyIOCDEDLQSVSPII-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.69
Rot. Bonds5

About 5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one

5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one (PubChem CID 83134085) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one
PubChem CID83134085
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one
SMILESCc1cc(Br)cn(CCNCC2CCCO2)c1=O
InChIInChI=1S/C13H19BrN2O2/c1-10-7-11(14)9-16(13(10)17)5-4-15-8-12-3-2-6-18-12/h7,9,12,15H,2-6,8H2,1H3
InChIKeyIOCDEDLQSVSPII-UHFFFAOYSA-N
XLogP1.69
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.69
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

1-[2-(oxolan-2-ylmethylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 63280433
6-methyl-2-[2-(oxolan-2-ylmethylamino)ethyl]pyridazin-3-one
CID 55156072
1-ethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione
CID 63810079
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 55088130
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95974856
5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one
CID 83130815
5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 83133727
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119685461
5-bromo-3-methyl-1-[2-(3-methylanilino)ethyl]pyridin-2-one
CID 83133830
2-[2-(oxolan-2-ylmethylamino)ethyl]pyridazin-3-one
CID 62848753
5-(diethylamino)-2-[2-(oxolan-2-ylmethylamino)ethyl]pyridazin-3-one
CID 114397695
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one?
The IUPAC name of 5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one (CID 83134085) is 5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one is Cc1cc(Br)cn(CCNCC2CCCO2)c1=O.
What is the InChIKey of 5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one?
The InChIKey is IOCDEDLQSVSPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10-7-11(14)9-16(13(10)17)5-4-15-8-12-3-2-6-18-12/h7,9,12,15H,2-6,8H2,1H3.
What are the key properties of 5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one?
5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one has a molecular weight of 315.21 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1-[2-(oxolan-2-ylmethylamino)ethyl]pyridin-2-one is sourced from PubChem (CID 83134085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).