6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one

C12H15BrN2O2 — CID 117010789

IUPAC6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1cc(N2CCC(CN)OC2=O)ccc1Br
InChIInChI=1S/C12H15BrN2O2/c1-8-6-9(2-3-11(8)13)15-5-4-10(7-14)17-12(15)16/h2-3,6,10H,4-5,7,14H2,1H3
InChIKeyJKGKRVGKWAPGGP-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.43
Rot. Bonds2

About 6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one

6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one (PubChem CID 117010789) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one
PubChem CID117010789
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1cc(N2CCC(CN)OC2=O)ccc1Br
InChIInChI=1S/C12H15BrN2O2/c1-8-6-9(2-3-11(8)13)15-5-4-10(7-14)17-12(15)16/h2-3,6,10H,4-5,7,14H2,1H3
InChIKeyJKGKRVGKWAPGGP-UHFFFAOYSA-N
XLogP2.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010516
6-(aminomethyl)-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 117010770
3-(4-bromo-3-methylphenyl)-1,3-oxazolidin-2-one
CID 66817851
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680
(4S)-4-amino-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
CID 93094958
3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one
CID 84606981
3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid
CID 117010335
(5R)-5-(aminomethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
CID 42281775
5-(aminomethyl)-3-(2-bromophenyl)-1,3-oxazolidin-2-one
CID 82023132
4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one
CID 117009003
3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011629
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one?
The IUPAC name of 6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one (CID 117010789) is 6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for 6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one is Cc1cc(N2CCC(CN)OC2=O)ccc1Br.
What is the InChIKey of 6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one?
The InChIKey is JKGKRVGKWAPGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-8-6-9(2-3-11(8)13)15-5-4-10(7-14)17-12(15)16/h2-3,6,10H,4-5,7,14H2,1H3.
What are the key properties of 6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one?
6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one has a molecular weight of 299.17 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 117010789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).