1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine

C16H17BO2 — CID 159150866

IUPAC1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine
SMILESOB1OCCc2ccc(CCc3ccccc3)cc21
InChIInChI=1S/C16H17BO2/c18-17-16-12-14(8-9-15(16)10-11-19-17)7-6-13-4-2-1-3-5-13/h1-5,8-9,12,18H,6-7,10-11H2
InChIKeyJDGGETNLOINXGD-UHFFFAOYSA-N
MW252.12 g/mol
LogP1.73
Rot. Bonds3

About 1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine

1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine (PubChem CID 159150866) has the molecular formula C16H17BO2 and a molecular weight of 252.12 g/mol. Its IUPAC name is 1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine.

Molecular Properties

Compound Name1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine
PubChem CID159150866
Molecular FormulaC16H17BO2
Molecular Weight252.12 g/mol
Exact Mass252.13
IUPAC Name1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine
SMILESOB1OCCc2ccc(CCc3ccccc3)cc21
InChIInChI=1S/C16H17BO2/c18-17-16-12-14(8-9-15(16)10-11-19-17)7-6-13-4-2-1-3-5-13/h1-5,8-9,12,18H,6-7,10-11H2
InChIKeyJDGGETNLOINXGD-UHFFFAOYSA-N
XLogP1.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine?
The IUPAC name of 1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine (CID 159150866) is 1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine.
What is the SMILES notation for 1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine?
The canonical SMILES for 1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine is OB1OCCc2ccc(CCc3ccccc3)cc21.
What is the InChIKey of 1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine?
The InChIKey is JDGGETNLOINXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO2/c18-17-16-12-14(8-9-15(16)10-11-19-17)7-6-13-4-2-1-3-5-13/h1-5,8-9,12,18H,6-7,10-11H2.
What are the key properties of 1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine?
1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine has a molecular weight of 252.12 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine is sourced from PubChem (CID 159150866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).