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

C16H17NO2 — CID 82228787

IUPAC2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
SMILESCc1cccc(CC2CNc3ccc(O)cc3O2)c1
InChIInChI=1S/C16H17NO2/c1-11-3-2-4-12(7-11)8-14-10-17-15-6-5-13(18)9-16(15)19-14/h2-7,9,14,17-18H,8,10H2,1H3
InChIKeyYXBXFQIWPDYVPR-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.12
Rot. Bonds2

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

2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol (PubChem CID 82228787) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
PubChem CID82228787
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
SMILESCc1cccc(CC2CNc3ccc(O)cc3O2)c1
InChIInChI=1S/C16H17NO2/c1-11-3-2-4-12(7-11)8-14-10-17-15-6-5-13(18)9-16(15)19-14/h2-7,9,14,17-18H,8,10H2,1H3
InChIKeyYXBXFQIWPDYVPR-UHFFFAOYSA-N
XLogP3.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
CID 82228774
2-[(3,4-dimethylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82228808
4-methyl-2-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-ol
CID 82229536
2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82228819
2-[(2R)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanol
CID 89163021
7-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 82228820
2-[(2-ethylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82228803
2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-ol
CID 69369715
(2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 92716688
2-benzyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazine
CID 82376755
[5-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanamine
CID 115061563
2-[(3-methylphenyl)methyl]pyrrolidin-3-ol
CID 83829836

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol (CID 82228787) is 2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol is Cc1cccc(CC2CNc3ccc(O)cc3O2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol?
The InChIKey is YXBXFQIWPDYVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-3-2-4-12(7-11)8-14-10-17-15-6-5-13(18)9-16(15)19-14/h2-7,9,14,17-18H,8,10H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol?
2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol has a molecular weight of 255.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol is sourced from PubChem (CID 82228787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).