5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline

C15H22BNO2 — CID 123167486

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC1(C)OB(c2cccc3c2CCNC3)OC1(C)C
InChIInChI=1S/C15H22BNO2/c1-14(2)15(3,4)19-16(18-14)13-7-5-6-11-10-17-9-8-12(11)13/h5-7,17H,8-10H2,1-4H3
InChIKeySHCIXKMGAVTJEE-UHFFFAOYSA-N
MW259.16 g/mol
LogP1.63
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 123167486) has the molecular formula C15H22BNO2 and a molecular weight of 259.16 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID123167486
Molecular FormulaC15H22BNO2
Molecular Weight259.16 g/mol
Exact Mass259.17
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC1(C)OB(c2cccc3c2CCNC3)OC1(C)C
InChIInChI=1S/C15H22BNO2/c1-14(2)15(3,4)19-16(18-14)13-7-5-6-11-10-17-9-8-12(11)13/h5-7,17H,8-10H2,1-4H3
InChIKeySHCIXKMGAVTJEE-UHFFFAOYSA-N
XLogP1.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline (CID 123167486) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline is CC1(C)OB(c2cccc3c2CCNC3)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SHCIXKMGAVTJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO2/c1-14(2)15(3,4)19-16(18-14)13-7-5-6-11-10-17-9-8-12(11)13/h5-7,17H,8-10H2,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 259.16 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 123167486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).