2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol

C17H19NO2 — CID 82228774

IUPAC2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
SMILESCc1ccc(C)c(CC2CNc3ccc(O)cc3O2)c1
InChIInChI=1S/C17H19NO2/c1-11-3-4-12(2)13(7-11)8-15-10-18-16-6-5-14(19)9-17(16)20-15/h3-7,9,15,18-19H,8,10H2,1-2H3
InChIKeyOXJRTRYZMHEHEG-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.42
Rot. Bonds2

About 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol

2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol (PubChem CID 82228774) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
PubChem CID82228774
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
SMILESCc1ccc(C)c(CC2CNc3ccc(O)cc3O2)c1
InChIInChI=1S/C17H19NO2/c1-11-3-4-12(2)13(7-11)8-15-10-18-16-6-5-14(19)9-17(16)20-15/h3-7,9,15,18-19H,8,10H2,1-2H3
InChIKeyOXJRTRYZMHEHEG-UHFFFAOYSA-N
XLogP3.42
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol 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 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol (CID 82228774) is 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol is Cc1ccc(C)c(CC2CNc3ccc(O)cc3O2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol?
The InChIKey is OXJRTRYZMHEHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-3-4-12(2)13(7-11)8-15-10-18-16-6-5-14(19)9-17(16)20-15/h3-7,9,15,18-19H,8,10H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol?
2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol has a molecular weight of 269.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol is sourced from PubChem (CID 82228774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).