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

C16H16N2O2 — CID 28651570

IUPAC6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1ccccc1CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H16N2O2/c1-11-4-2-3-5-12(11)9-17-13-6-7-15-14(8-13)18-16(19)10-20-15/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKeyGGMPESVBWRURFJ-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.94
Rot. Bonds3

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

6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 28651570) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID28651570
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1ccccc1CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H16N2O2/c1-11-4-2-3-5-12(11)9-17-13-6-7-15-14(8-13)18-16(19)10-20-15/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKeyGGMPESVBWRURFJ-UHFFFAOYSA-N
XLogP2.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82212135
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115950997
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114841432
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62747139
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086253
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 28651570) is 6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one is Cc1ccccc1CNc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is GGMPESVBWRURFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11-4-2-3-5-12(11)9-17-13-6-7-15-14(8-13)18-16(19)10-20-15/h2-8,17H,9-10H2,1H3,(H,18,19).
What are the key properties of 6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 268.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 28651570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).