5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one

C15H23N3O2 — CID 82346158

IUPAC5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCN(C)CCCN1C(=O)C(C)(C)Oc2cccc(N)c21
InChIInChI=1S/C15H23N3O2/c1-15(2)14(19)18(10-6-9-17(3)4)13-11(16)7-5-8-12(13)20-15/h5,7-8H,6,9-10,16H2,1-4H3
InChIKeyQZRIERURLYBTDF-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.72
Rot. Bonds4

About 5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one

5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 82346158) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID82346158
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCN(C)CCCN1C(=O)C(C)(C)Oc2cccc(N)c21
InChIInChI=1S/C15H23N3O2/c1-15(2)14(19)18(10-6-9-17(3)4)13-11(16)7-5-8-12(13)20-15/h5,7-8H,6,9-10,16H2,1-4H3
InChIKeyQZRIERURLYBTDF-UHFFFAOYSA-N
XLogP1.72
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.72
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]-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one (CID 82346158) is 5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one is CN(C)CCCN1C(=O)C(C)(C)Oc2cccc(N)c21.
What is the InChIKey of 5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is QZRIERURLYBTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(2)14(19)18(10-6-9-17(3)4)13-11(16)7-5-8-12(13)20-15/h5,7-8H,6,9-10,16H2,1-4H3.
What are the key properties of 5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 277.37 g/mol, XLogP of 1.72, 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]-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).