5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

C17H19NO — CID 4450

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IUPAC5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCN1CCOC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3
InChIKeyRGPDEAGGEXEMMM-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.24
Rot. Bonds1

About 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 4450) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID4450
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCN1CCOC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3
InChIKeyRGPDEAGGEXEMMM-UHFFFAOYSA-N
XLogP3.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 4450) is 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is CN1CCOC(c2ccccc2)c2ccccc2C1.
What is the InChIKey of 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is RGPDEAGGEXEMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3.
What are the key properties of 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 253.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 4450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).