6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one

C13H19N3O2 — CID 82499032

IUPAC6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN(CCCN)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H19N3O2/c1-15(7-3-6-14)10-4-5-12-11(8-10)16(2)13(17)9-18-12/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyWVZKEGIIMPOQFX-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.83
Rot. Bonds4

About 6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one

6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82499032) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
PubChem CID82499032
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN(CCCN)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H19N3O2/c1-15(7-3-6-14)10-4-5-12-11(8-10)16(2)13(17)9-18-12/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyWVZKEGIIMPOQFX-UHFFFAOYSA-N
XLogP0.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115214739
6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115207414
N-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 115191036
5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501361
2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid
CID 115141247
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
CID 82310015
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126

Frequently Asked Questions

What is the IUPAC name of 6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one (CID 82499032) is 6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one is CN(CCCN)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is WVZKEGIIMPOQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15(7-3-6-14)10-4-5-12-11(8-10)16(2)13(17)9-18-12/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of 6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82499032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).