4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one

C16H24N2O2 — CID 82142319

IUPAC4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc2c(c1)N(CCN)C(=O)C(C(C)C)O2
InChIInChI=1S/C16H24N2O2/c1-10(2)12-5-6-14-13(9-12)18(8-7-17)16(19)15(20-14)11(3)4/h5-6,9-11,15H,7-8,17H2,1-4H3
InChIKeyYWJRAAVXYMGOIR-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.52
Rot. Bonds4

About 4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one

4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 82142319) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one
PubChem CID82142319
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc2c(c1)N(CCN)C(=O)C(C(C)C)O2
InChIInChI=1S/C16H24N2O2/c1-10(2)12-5-6-14-13(9-12)18(8-7-17)16(19)15(20-14)11(3)4/h5-6,9-11,15H,7-8,17H2,1-4H3
InChIKeyYWJRAAVXYMGOIR-UHFFFAOYSA-N
XLogP2.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one (CID 82142319) is 4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one is CC(C)c1ccc2c(c1)N(CCN)C(=O)C(C(C)C)O2.
What is the InChIKey of 4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is YWJRAAVXYMGOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-10(2)12-5-6-14-13(9-12)18(8-7-17)16(19)15(20-14)11(3)4/h5-6,9-11,15H,7-8,17H2,1-4H3.
What are the key properties of 4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one?
4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 276.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82142319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).