6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one

C13H19N3O2 — CID 115205853

IUPAC6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCCNCCN1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C13H19N3O2/c1-2-15-5-6-16-11-7-10(8-14)3-4-12(11)18-9-13(16)17/h3-4,7,15H,2,5-6,8-9,14H2,1H3
InChIKeyPNXOHMXFBHSYDB-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.48
Rot. Bonds5

About 6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one

6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one (PubChem CID 115205853) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
PubChem CID115205853
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCCNCCN1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C13H19N3O2/c1-2-15-5-6-16-11-7-10(8-14)3-4-12(11)18-9-13(16)17/h3-4,7,15H,2,5-6,8-9,14H2,1H3
InChIKeyPNXOHMXFBHSYDB-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
6-(aminomethyl)-4-(3-amino-3-methylbutyl)-1,4-benzoxazin-3-one
CID 115200626
6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one
CID 82028368
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
CID 96663294
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
CID 115234043
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197922
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

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one (CID 115205853) is 6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one is CCNCCN1C(=O)COc2ccc(CN)cc21.
What is the InChIKey of 6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is PNXOHMXFBHSYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-15-5-6-16-11-7-10(8-14)3-4-12(11)18-9-13(16)17/h3-4,7,15H,2,5-6,8-9,14H2,1H3.
What are the key properties of 6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one?
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115205853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).