5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one

C15H23N3O2 — CID 82346249

IUPAC5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2cccc(N)c2N(CCN(C)C)C1=O
InChIInChI=1S/C15H23N3O2/c1-10(2)14-15(19)18(9-8-17(3)4)13-11(16)6-5-7-12(13)20-14/h5-7,10,14H,8-9,16H2,1-4H3
InChIKeyMTWMJZLUALVHTN-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.58
Rot. Bonds4

About 5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one

5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82346249) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82346249
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2cccc(N)c2N(CCN(C)C)C1=O
InChIInChI=1S/C15H23N3O2/c1-10(2)14-15(19)18(9-8-17(3)4)13-11(16)6-5-7-12(13)20-14/h5-7,10,14H,8-9,16H2,1-4H3
InChIKeyMTWMJZLUALVHTN-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82346236
5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82346244
5-amino-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82346193
2-(6-amino-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-N,N-dimethylacetamide
CID 82022094
5-amino-2-methyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82345993
5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 82346099
5-amino-4-[3-(dimethylamino)propyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82346158
5-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82346261
propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82345940
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101
2-propan-2-yl-4-propyl-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345869
propan-2-yl 2-(5-amino-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82346175

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one (CID 82346249) is 5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one is CC(C)C1Oc2cccc(N)c2N(CCN(C)C)C1=O.
What is the InChIKey of 5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is MTWMJZLUALVHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10(2)14-15(19)18(9-8-17(3)4)13-11(16)6-5-7-12(13)20-14/h5-7,10,14H,8-9,16H2,1-4H3.
What are the key properties of 5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one?
5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 277.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).