6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one

C13H19N3O2 — CID 115198284

IUPAC6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC(CN)CN1C(=O)C(C)Oc2ccc(N)cc21
InChIInChI=1S/C13H19N3O2/c1-8(6-14)7-16-11-5-10(15)3-4-12(11)18-9(2)13(16)17/h3-5,8-9H,6-7,14-15H2,1-2H3
InChIKeyLSYRPJIBLFFSFN-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.98
Rot. Bonds3

About 6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one

6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 115198284) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID115198284
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC(CN)CN1C(=O)C(C)Oc2ccc(N)cc21
InChIInChI=1S/C13H19N3O2/c1-8(6-14)7-16-11-5-10(15)3-4-12(11)18-9(2)13(16)17/h3-5,8-9H,6-7,14-15H2,1-2H3
InChIKeyLSYRPJIBLFFSFN-UHFFFAOYSA-N
XLogP0.98
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 117039853
6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115120302
2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
CID 115253538
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197702
3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile
CID 115233810
6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022157
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83155673
4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 82143012
6-(2-aminopropanoyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339948
4-(2-aminoethyl)-6-tert-butyl-2-methyl-1,4-benzoxazin-3-one
CID 82142321

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one (CID 115198284) is 6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one is CC(CN)CN1C(=O)C(C)Oc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is LSYRPJIBLFFSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(6-14)7-16-11-5-10(15)3-4-12(11)18-9(2)13(16)17/h3-5,8-9H,6-7,14-15H2,1-2H3.
What are the key properties of 6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one?
6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115198284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).