6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one

C13H19N3O3 — CID 115120847

IUPAC6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
SMILESNCCc1ccc2c(c1)N(CC(N)CO)C(=O)CO2
InChIInChI=1S/C13H19N3O3/c14-4-3-9-1-2-12-11(5-9)16(6-10(15)7-17)13(18)8-19-12/h1-2,5,10,17H,3-4,6-8,14-15H2
InChIKeyVGCOUPBKOOOOPY-UHFFFAOYSA-N
MW265.31 g/mol
LogP-0.77
Rot. Bonds5

About 6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one

6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one (PubChem CID 115120847) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
PubChem CID115120847
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
SMILESNCCc1ccc2c(c1)N(CC(N)CO)C(=O)CO2
InChIInChI=1S/C13H19N3O3/c14-4-3-9-1-2-12-11(5-9)16(6-10(15)7-17)13(18)8-19-12/h1-2,5,10,17H,3-4,6-8,14-15H2
InChIKeyVGCOUPBKOOOOPY-UHFFFAOYSA-N
XLogP-0.77
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117040082
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339941
6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide
CID 115172522
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one (CID 115120847) is 6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one is NCCc1ccc2c(c1)N(CC(N)CO)C(=O)CO2.
What is the InChIKey of 6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is VGCOUPBKOOOOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-4-3-9-1-2-12-11(5-9)16(6-10(15)7-17)13(18)8-19-12/h1-2,5,10,17H,3-4,6-8,14-15H2.
What are the key properties of 6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one?
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 265.31 g/mol, XLogP of -0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115120847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).