6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one

C16H16N2O2 — CID 82228613

IUPAC6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3ccc(N)cc3NC2=O)cc1
InChIInChI=1S/C16H16N2O2/c1-10-2-4-11(5-3-10)8-15-16(19)18-13-9-12(17)6-7-14(13)20-15/h2-7,9,15H,8,17H2,1H3,(H,18,19)
InChIKeyJDJCSSOKRPFTEE-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.52
Rot. Bonds2

About 6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one

6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 82228613) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID82228613
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3ccc(N)cc3NC2=O)cc1
InChIInChI=1S/C16H16N2O2/c1-10-2-4-11(5-3-10)8-15-16(19)18-13-9-12(17)6-7-14(13)20-15/h2-7,9,15H,8,17H2,1H3,(H,18,19)
InChIKeyJDJCSSOKRPFTEE-UHFFFAOYSA-N
XLogP2.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-2-[(4-methylphenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 82228613) is 6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(CC2Oc3ccc(N)cc3NC2=O)cc1.
What is the InChIKey of 6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JDJCSSOKRPFTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10-2-4-11(5-3-10)8-15-16(19)18-13-9-12(17)6-7-14(13)20-15/h2-7,9,15H,8,17H2,1H3,(H,18,19).
What are the key properties of 6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 268.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).