5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one

C13H17BrN2O2 — CID 117002431

IUPAC5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccc(N2CC(CCN)COC2=O)c(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-9-2-3-12(11(14)6-9)16-7-10(4-5-15)8-18-13(16)17/h2-3,6,10H,4-5,7-8,15H2,1H3
InChIKeyZCRXKWOYKPTNQS-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.68
Rot. Bonds3

About 5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one

5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one (PubChem CID 117002431) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one
PubChem CID117002431
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccc(N2CC(CCN)COC2=O)c(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-9-2-3-12(11(14)6-9)16-7-10(4-5-15)8-18-13(16)17/h2-3,6,10H,4-5,7-8,15H2,1H3
InChIKeyZCRXKWOYKPTNQS-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-aminoethyl)-3-(2-bromophenyl)-1,3-oxazinan-2-one
CID 117002429
5-(aminomethyl)-3-(2,5-dimethylphenyl)-1,3-oxazinan-2-one
CID 117002233
5-(2-aminoethyl)-3-phenyl-1,3-oxazinan-2-one
CID 117002393
5-(2-aminoethyl)-3-(4-ethylphenyl)-1,3-oxazinan-2-one
CID 117002404
3-(2-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011572
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
5-(hydroxymethyl)-3-(4-methylphenyl)-1,3-oxazinan-2-one
CID 117011525
3-(3,5-dimethylphenyl)-5-[2-(methylamino)ethyl]-1,3-oxazinan-2-one
CID 117002473
3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one
CID 117002344
N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine
CID 117004393
3-(4-bromophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 117011179

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one?
The IUPAC name of 5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one (CID 117002431) is 5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one is Cc1ccc(N2CC(CCN)COC2=O)c(Br)c1.
What is the InChIKey of 5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one?
The InChIKey is ZCRXKWOYKPTNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-2-3-12(11(14)6-9)16-7-10(4-5-15)8-18-13(16)17/h2-3,6,10H,4-5,7-8,15H2,1H3.
What are the key properties of 5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one?
5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one has a molecular weight of 313.19 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 117002431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).