2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

C16H25BClNO2 — CID 86767609

IUPAC2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCN1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1.Cl
InChIInChI=1S/C16H24BNO2.ClH/c1-15(2)16(3,4)20-17(19-15)14-7-6-13-11-18(5)9-8-12(13)10-14;/h6-7,10H,8-9,11H2,1-5H3;1H
InChIKeyTVZNFYRGCINJGR-UHFFFAOYSA-N
MW309.65 g/mol
LogP2.40
Rot. Bonds1

About 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 86767609) has the molecular formula C16H25BClNO2 and a molecular weight of 309.65 g/mol. Its IUPAC name is 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID86767609
Molecular FormulaC16H25BClNO2
Molecular Weight309.65 g/mol
Exact Mass309.17
IUPAC Name2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCN1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1.Cl
InChIInChI=1S/C16H24BNO2.ClH/c1-15(2)16(3,4)20-17(19-15)14-7-6-13-11-18(5)9-8-12(13)10-14;/h6-7,10H,8-9,11H2,1-5H3;1H
InChIKeyTVZNFYRGCINJGR-UHFFFAOYSA-N
XLogP2.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.65
LogP ≤ 52.40
H-Bond Donors ≤ 50
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 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 86767609) is 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is CN1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1.Cl.
What is the InChIKey of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is TVZNFYRGCINJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO2.ClH/c1-15(2)16(3,4)20-17(19-15)14-7-6-13-11-18(5)9-8-12(13)10-14;/h6-7,10H,8-9,11H2,1-5H3;1H.
What are the key properties of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 309.65 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 86767609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).