2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine

C14H22BNO — CID 612175

IUPAC2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine
SMILESCCCCB1OC(c2ccccc2)C(C)N1C
InChIInChI=1S/C14H22BNO/c1-4-5-11-15-16(3)12(2)14(17-15)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3
InChIKeyFTBXGQMOYJBKCA-UHFFFAOYSA-N
MW231.15 g/mol
LogP3.37
Rot. Bonds4

About 2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine

2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine (PubChem CID 612175) has the molecular formula C14H22BNO and a molecular weight of 231.15 g/mol. Its IUPAC name is 2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine.

Molecular Properties

Compound Name2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine
PubChem CID612175
Molecular FormulaC14H22BNO
Molecular Weight231.15 g/mol
Exact Mass231.18
IUPAC Name2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine
SMILESCCCCB1OC(c2ccccc2)C(C)N1C
InChIInChI=1S/C14H22BNO/c1-4-5-11-15-16(3)12(2)14(17-15)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3
InChIKeyFTBXGQMOYJBKCA-UHFFFAOYSA-N
XLogP3.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 53.37
H-Bond Donors ≤ 50
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 2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine?
The IUPAC name of 2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine (CID 612175) is 2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine.
What is the SMILES notation for 2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine?
The canonical SMILES for 2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine is CCCCB1OC(c2ccccc2)C(C)N1C.
What is the InChIKey of 2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine?
The InChIKey is FTBXGQMOYJBKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO/c1-4-5-11-15-16(3)12(2)14(17-15)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3.
What are the key properties of 2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine?
2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine has a molecular weight of 231.15 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine is sourced from PubChem (CID 612175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).