4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one

C14H20N2O2 — CID 117010922

IUPAC4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccc(N2C(=O)OCCC2CCN)cc1C
InChIInChI=1S/C14H20N2O2/c1-10-3-4-13(9-11(10)2)16-12(5-7-15)6-8-18-14(16)17/h3-4,9,12H,5-8,15H2,1-2H3
InChIKeyRXBMCRWICBZOGE-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.37
Rot. Bonds3

About 4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one

4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one (PubChem CID 117010922) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one
PubChem CID117010922
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccc(N2C(=O)OCCC2CCN)cc1C
InChIInChI=1S/C14H20N2O2/c1-10-3-4-13(9-11(10)2)16-12(5-7-15)6-8-18-14(16)17/h3-4,9,12H,5-8,15H2,1-2H3
InChIKeyRXBMCRWICBZOGE-UHFFFAOYSA-N
XLogP2.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 117010945
3-(4-fluorophenyl)-4-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011455
2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
CID 117011291
3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile
CID 117010650
(2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine
CID 170445178
4-(aminomethyl)-3-butan-2-yl-1,3-oxazinan-2-one
CID 117010803
2-[1-(4-methylphenyl)azetidin-2-yl]ethanamine
CID 115018339
2-(6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 82077188
2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732797
(3aR,6aR)-1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196356
(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124694739
4-(3,4-dimethylphenyl)morpholine-2,6-dione
CID 63777937

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one?
The IUPAC name of 4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one (CID 117010922) is 4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for 4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one is Cc1ccc(N2C(=O)OCCC2CCN)cc1C.
What is the InChIKey of 4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one?
The InChIKey is RXBMCRWICBZOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-3-4-13(9-11(10)2)16-12(5-7-15)6-8-18-14(16)17/h3-4,9,12H,5-8,15H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one?
4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one has a molecular weight of 248.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-3-(3,4-dimethylphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 117010922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).