1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole

C15H22BN — CID 24894597

IUPAC1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole
SMILESCC1=CN(C(C)(C)C)B(c2ccccc2)C1C
InChIInChI=1S/C15H22BN/c1-12-11-17(15(3,4)5)16(13(12)2)14-9-7-6-8-10-14/h6-11,13H,1-5H3
InChIKeyYHKUTAJYPRSBAD-UHFFFAOYSA-N
MW227.16 g/mol
LogP3.29
Rot. Bonds1

About 1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole

1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole (PubChem CID 24894597) has the molecular formula C15H22BN and a molecular weight of 227.16 g/mol. Its IUPAC name is 1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole.

Molecular Properties

Compound Name1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole
PubChem CID24894597
Molecular FormulaC15H22BN
Molecular Weight227.16 g/mol
Exact Mass227.18
IUPAC Name1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole
SMILESCC1=CN(C(C)(C)C)B(c2ccccc2)C1C
InChIInChI=1S/C15H22BN/c1-12-11-17(15(3,4)5)16(13(12)2)14-9-7-6-8-10-14/h6-11,13H,1-5H3
InChIKeyYHKUTAJYPRSBAD-UHFFFAOYSA-N
XLogP3.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole?
The IUPAC name of 1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole (CID 24894597) is 1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole.
What is the SMILES notation for 1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole?
The canonical SMILES for 1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole is CC1=CN(C(C)(C)C)B(c2ccccc2)C1C.
What is the InChIKey of 1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole?
The InChIKey is YHKUTAJYPRSBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN/c1-12-11-17(15(3,4)5)16(13(12)2)14-9-7-6-8-10-14/h6-11,13H,1-5H3.
What are the key properties of 1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole?
1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole has a molecular weight of 227.16 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,4-dimethyl-2-phenyl-3H-azaborole is sourced from PubChem (CID 24894597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).