6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one

C11H14N2O2 — CID 22623121

IUPAC6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CCN)cc2NC1=O
InChIInChI=1S/C11H14N2O2/c1-7-11(14)13-9-6-8(4-5-12)2-3-10(9)15-7/h2-3,6-7H,4-5,12H2,1H3,(H,13,14)
InChIKeyXQZZYOIKBDDQTO-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.91
Rot. Bonds2

About 6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 22623121) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID22623121
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CCN)cc2NC1=O
InChIInChI=1S/C11H14N2O2/c1-7-11(14)13-9-6-8(4-5-12)2-3-10(9)15-7/h2-3,6-7H,4-5,12H2,1H3,(H,13,14)
InChIKeyXQZZYOIKBDDQTO-UHFFFAOYSA-N
XLogP0.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 22623121) is 6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CCN)cc2NC1=O.
What is the InChIKey of 6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is XQZZYOIKBDDQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7-11(14)13-9-6-8(4-5-12)2-3-10(9)15-7/h2-3,6-7H,4-5,12H2,1H3,(H,13,14).
What are the key properties of 6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 206.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22623121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).