6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C12H17N3O2 — CID 118559373

IUPAC6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(NCCN)cc2NC1=O
InChIInChI=1S/C12H17N3O2/c1-12(2)11(16)15-9-7-8(14-6-5-13)3-4-10(9)17-12/h3-4,7,14H,5-6,13H2,1-2H3,(H,15,16)
InChIKeyHPXQWKPSMIWUFZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.17
Rot. Bonds3

About 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 118559373) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID118559373
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(NCCN)cc2NC1=O
InChIInChI=1S/C12H17N3O2/c1-12(2)11(16)15-9-7-8(14-6-5-13)3-4-10(9)17-12/h3-4,7,14H,5-6,13H2,1-2H3,(H,15,16)
InChIKeyHPXQWKPSMIWUFZ-UHFFFAOYSA-N
XLogP1.17
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207
6-amino-7-fluoro-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 11160323
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 26120
Acetamide, N-(4-(3-(4-(2-methoxyphenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55421
2H-1,4-benzoxazin-3(4H)-one
CID 72757
8-((6,6-dimethylhepta-2,4-diyn-1-yl)(methyl)amino)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 102008720
4-Benzyl-8-(piperazin-1-yl)-4H-benzo[1,4]oxazin-3-one
CID 10019089
N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 31092
6-amino-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6483753
2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 301730
2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 10607395
Paraxazone
CID 3047812

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 118559373) is 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(NCCN)cc2NC1=O.
What is the InChIKey of 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HPXQWKPSMIWUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2)11(16)15-9-7-8(14-6-5-13)3-4-10(9)17-12/h3-4,7,14H,5-6,13H2,1-2H3,(H,15,16).
What are the key properties of 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 118559373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).