[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid

C11H16BNO2 — CID 149245205

IUPAC[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
SMILESCB(O)N1CCc2cccc(CO)c2C1
InChIInChI=1S/C11H16BNO2/c1-12(15)13-6-5-9-3-2-4-10(8-14)11(9)7-13/h2-4,14-15H,5-8H2,1H3
InChIKeyXMYWKRUFOMNZAC-UHFFFAOYSA-N
MW205.07 g/mol
LogP0.65
Rot. Bonds2

About [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid

[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid (PubChem CID 149245205) has the molecular formula C11H16BNO2 and a molecular weight of 205.07 g/mol. Its IUPAC name is [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
PubChem CID149245205
Molecular FormulaC11H16BNO2
Molecular Weight205.07 g/mol
Exact Mass205.13
IUPAC Name[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
SMILESCB(O)N1CCc2cccc(CO)c2C1
InChIInChI=1S/C11H16BNO2/c1-12(15)13-6-5-9-3-2-4-10(8-14)11(9)7-13/h2-4,14-15H,5-8H2,1H3
InChIKeyXMYWKRUFOMNZAC-UHFFFAOYSA-N
XLogP0.65
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.07
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 18683089
(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 153426119
[8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
CID 153426117
[2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol
CID 89110539
(2-propan-2-yl-1,3-dihydroisoindol-4-yl)methanol
CID 101477066
2-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propan-2-ol
CID 105474711
(1-propan-2-yl-2,3-dihydroindol-4-yl)methanol
CID 115114810
2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 59174456
(1-amino-2,3-dihydroindol-4-yl)methanol
CID 121204170
ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 19828516
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)propan-2-one
CID 84785583
[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone
CID 167755573

Frequently Asked Questions

What is the IUPAC name of [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
The IUPAC name of [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid (CID 149245205) is [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid.
What is the SMILES notation for [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
The canonical SMILES for [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid is CB(O)N1CCc2cccc(CO)c2C1.
What is the InChIKey of [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
The InChIKey is XMYWKRUFOMNZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO2/c1-12(15)13-6-5-9-3-2-4-10(8-14)11(9)7-13/h2-4,14-15H,5-8H2,1H3.
What are the key properties of [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid has a molecular weight of 205.07 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid is sourced from PubChem (CID 149245205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).