5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one

C12H16N2O2 — CID 82346236

IUPAC5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2cccc(N)c2N(C)C1=O
InChIInChI=1S/C12H16N2O2/c1-7(2)11-12(15)14(3)10-8(13)5-4-6-9(10)16-11/h4-7,11H,13H2,1-3H3
InChIKeyGHUANVWWJZDCME-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.65
Rot. Bonds1

About 5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one

5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82346236) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82346236
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2cccc(N)c2N(C)C1=O
InChIInChI=1S/C12H16N2O2/c1-7(2)11-12(15)14(3)10-8(13)5-4-6-9(10)16-11/h4-7,11H,13H2,1-3H3
InChIKeyGHUANVWWJZDCME-UHFFFAOYSA-N
XLogP1.65
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82346249
5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82346244
5-amino-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82346193
2-propan-2-yl-4-propyl-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345869
propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 82345948
6-(2-aminopropanoyl)-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82339635
4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345878
2-(1-amino-3-methylbutan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 116991050
2,4,5-trimethyl-1,4-benzoxazin-3-one
CID 83753043
propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82345940
5-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82346261
2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82345996

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one (CID 82346236) is 5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one is CC(C)C1Oc2cccc(N)c2N(C)C1=O.
What is the InChIKey of 5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is GHUANVWWJZDCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7(2)11-12(15)14(3)10-8(13)5-4-6-9(10)16-11/h4-7,11H,13H2,1-3H3.
What are the key properties of 5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one?
5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).