6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one

C12H17N3O2 — CID 115226078

IUPAC6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(CCNCN)cc21
InChIInChI=1S/C12H17N3O2/c1-15-10-6-9(4-5-14-8-13)2-3-11(10)17-7-12(15)16/h2-3,6,14H,4-5,7-8,13H2,1H3
InChIKeyICZLJNURQIDXAL-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.09
Rot. Bonds4

About 6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one

6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 115226078) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID115226078
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(CCNCN)cc21
InChIInChI=1S/C12H17N3O2/c1-15-10-6-9(4-5-14-8-13)2-3-11(10)17-7-12(15)16/h2-3,6,14H,4-5,7-8,13H2,1H3
InChIKeyICZLJNURQIDXAL-UHFFFAOYSA-N
XLogP0.09
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
CID 96663294
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115193948
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789967
6-(3-aminobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 82475924
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]cyclopropanecarboxamide
CID 110789970
4-chloro-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790000
4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one
CID 115235687
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115
4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
CID 115234746
4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
CID 115231717
4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one
CID 115227035

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one (CID 115226078) is 6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(CCNCN)cc21.
What is the InChIKey of 6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is ICZLJNURQIDXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-15-10-6-9(4-5-14-8-13)2-3-11(10)17-7-12(15)16/h2-3,6,14H,4-5,7-8,13H2,1H3.
What are the key properties of 6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115226078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).