4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one

C12H16N2O2 — CID 82143007

IUPAC4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(C(C)CN)C(=O)CO2
InChIInChI=1S/C12H16N2O2/c1-8-3-4-11-10(5-8)14(9(2)6-13)12(15)7-16-11/h3-5,9H,6-7,13H2,1-2H3
InChIKeyKXPUEDRUFXYPTF-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.07
Rot. Bonds2

About 4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one

4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one (PubChem CID 82143007) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one
PubChem CID82143007
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(C(C)CN)C(=O)CO2
InChIInChI=1S/C12H16N2O2/c1-8-3-4-11-10(5-8)14(9(2)6-13)12(15)7-16-11/h3-5,9H,6-7,13H2,1-2H3
InChIKeyKXPUEDRUFXYPTF-UHFFFAOYSA-N
XLogP1.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117040082
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3291345
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 23409734
3-[(2S)-1-aminopropan-2-yl]-1,3-oxazolidine-2,4-dione
CID 99737584
N-(4-fluorophenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409636
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
N-(2-aminoethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 39163215
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one (CID 82143007) is 4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(C(C)CN)C(=O)CO2.
What is the InChIKey of 4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is KXPUEDRUFXYPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-3-4-11-10(5-8)14(9(2)6-13)12(15)7-16-11/h3-5,9H,6-7,13H2,1-2H3.
What are the key properties of 4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one?
4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82143007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).