4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one

C13H19N3O2 — CID 115195526

IUPAC4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCNCCc1ccc2c(c1)N(CCN)C(=O)CO2
InChIInChI=1S/C13H19N3O2/c1-15-6-4-10-2-3-12-11(8-10)16(7-5-14)13(17)9-18-12/h2-3,8,15H,4-7,9,14H2,1H3
InChIKeyYYMSVKKKXWLASZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.13
Rot. Bonds5

About 4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one

4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one (PubChem CID 115195526) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
PubChem CID115195526
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCNCCc1ccc2c(c1)N(CCN)C(=O)CO2
InChIInChI=1S/C13H19N3O2/c1-15-6-4-10-2-3-12-11(8-10)16(7-5-14)13(17)9-18-12/h2-3,8,15H,4-7,9,14H2,1H3
InChIKeyYYMSVKKKXWLASZ-UHFFFAOYSA-N
XLogP0.13
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197922
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853
4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115140193
4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 117040823
4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115216942
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one (CID 115195526) is 4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one is CNCCc1ccc2c(c1)N(CCN)C(=O)CO2.
What is the InChIKey of 4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is YYMSVKKKXWLASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15-6-4-10-2-3-12-11(8-10)16(7-5-14)13(17)9-18-12/h2-3,8,15H,4-7,9,14H2,1H3.
What are the key properties of 4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115195526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).