5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one

C13H19N3O2 — CID 82346099

IUPAC5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
SMILESCN(C)CCCN1C(=O)COc2cccc(N)c21
InChIInChI=1S/C13H19N3O2/c1-15(2)7-4-8-16-12(17)9-18-11-6-3-5-10(14)13(11)16/h3,5-6H,4,7-9,14H2,1-2H3
InChIKeyFIPUMPNCXRZPHG-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.95
Rot. Bonds4

About 5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one

5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one (PubChem CID 82346099) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
PubChem CID82346099
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
SMILESCN(C)CCCN1C(=O)COc2cccc(N)c21
InChIInChI=1S/C13H19N3O2/c1-15(2)7-4-8-16-12(17)9-18-11-6-3-5-10(14)13(11)16/h3,5-6H,4,7-9,14H2,1-2H3
InChIKeyFIPUMPNCXRZPHG-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one (CID 82346099) is 5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one is CN(C)CCCN1C(=O)COc2cccc(N)c21.
What is the InChIKey of 5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one?
The InChIKey is FIPUMPNCXRZPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15(2)7-4-8-16-12(17)9-18-11-6-3-5-10(14)13(11)16/h3,5-6H,4,7-9,14H2,1-2H3.
What are the key properties of 5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one?
5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).