1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one

C15H20N2O3 — CID 82340631

IUPAC1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one
SMILESCC(=O)N1CC(C)(C)Oc2ccc(C(=O)C(C)N)cc21
InChIInChI=1S/C15H20N2O3/c1-9(16)14(19)11-5-6-13-12(7-11)17(10(2)18)8-15(3,4)20-13/h5-7,9H,8,16H2,1-4H3
InChIKeyPPEJJPQNWPRWOL-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.74
Rot. Bonds2

About 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one

1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one (PubChem CID 82340631) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one
PubChem CID82340631
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one
SMILESCC(=O)N1CC(C)(C)Oc2ccc(C(=O)C(C)N)cc21
InChIInChI=1S/C15H20N2O3/c1-9(16)14(19)11-5-6-13-12(7-11)17(10(2)18)8-15(3,4)20-13/h5-7,9H,8,16H2,1-4H3
InChIKeyPPEJJPQNWPRWOL-UHFFFAOYSA-N
XLogP1.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340649
2-amino-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-1-one
CID 84696853
1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340644
1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340647
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340629
2,2-dimethyl-4-(2-methylpropanoyl)-3H-1,4-benzoxazine-6-sulfonamide
CID 95966784
4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one
CID 82340802
1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one
CID 90462006
2-amino-1-(2-ethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340384
2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone
CID 82340320

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one?
The IUPAC name of 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one (CID 82340631) is 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one.
What is the SMILES notation for 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one?
The canonical SMILES for 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one is CC(=O)N1CC(C)(C)Oc2ccc(C(=O)C(C)N)cc21.
What is the InChIKey of 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one?
The InChIKey is PPEJJPQNWPRWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9(16)14(19)11-5-6-13-12(7-11)17(10(2)18)8-15(3,4)20-13/h5-7,9H,8,16H2,1-4H3.
What are the key properties of 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one?
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one has a molecular weight of 276.34 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one is sourced from PubChem (CID 82340631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).