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

C13H19N3O2 — CID 117040082

IUPAC6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(CN)N1C(=O)COc2ccc(CCN)cc21
InChIInChI=1S/C13H19N3O2/c1-9(7-15)16-11-6-10(4-5-14)2-3-12(11)18-8-13(16)17/h2-3,6,9H,4-5,7-8,14-15H2,1H3
InChIKeyBMCNURQSVFXXMB-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.26
Rot. Bonds4

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

6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 117040082) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
PubChem CID117040082
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(CN)N1C(=O)COc2ccc(CCN)cc21
InChIInChI=1S/C13H19N3O2/c1-9(7-15)16-11-6-10(4-5-14)2-3-12(11)18-8-13(16)17/h2-3,6,9H,4-5,7-8,14-15H2,1H3
InChIKeyBMCNURQSVFXXMB-UHFFFAOYSA-N
XLogP0.26
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one
CID 82143007
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
6-(2-aminoethyl)-1-(1-aminopropan-2-yl)-3,4-dihydroquinolin-2-one
CID 117040081
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(3-aminobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 82475924

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one (CID 117040082) is 6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one is CC(CN)N1C(=O)COc2ccc(CCN)cc21.
What is the InChIKey of 6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is BMCNURQSVFXXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(7-15)16-11-6-10(4-5-14)2-3-12(11)18-8-13(16)17/h2-3,6,9H,4-5,7-8,14-15H2,1H3.
What are the key properties of 6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one?
6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 117040082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).