3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol

C12H16BrNO2 — CID 110457226

IUPAC3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol
SMILESOCC(O)CN1CCc2cccc(Br)c2C1
InChIInChI=1S/C12H16BrNO2/c13-12-3-1-2-9-4-5-14(7-11(9)12)6-10(16)8-15/h1-3,10,15-16H,4-8H2
InChIKeyJXVHSFVKCAVVBW-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.16
Rot. Bonds3

About 3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol

3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol (PubChem CID 110457226) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol
PubChem CID110457226
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol
SMILESOCC(O)CN1CCc2cccc(Br)c2C1
InChIInChI=1S/C12H16BrNO2/c13-12-3-1-2-9-4-5-14(7-11(9)12)6-10(16)8-15/h1-3,10,15-16H,4-8H2
InChIKeyJXVHSFVKCAVVBW-UHFFFAOYSA-N
XLogP1.16
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111427564
3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
CID 82581564
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338
1-(2,3-dihydroxypropyl)pyrrolidin-3-one
CID 67368319
3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
CID 110456958
2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile
CID 130627906
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-phenylpyrazol-1-yl)propan-2-ol
CID 109411582
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea
CID 146147754
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797

Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol?
The IUPAC name of 3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol (CID 110457226) is 3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol.
What is the SMILES notation for 3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol?
The canonical SMILES for 3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol is OCC(O)CN1CCc2cccc(Br)c2C1.
What is the InChIKey of 3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol?
The InChIKey is JXVHSFVKCAVVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-12-3-1-2-9-4-5-14(7-11(9)12)6-10(16)8-15/h1-3,10,15-16H,4-8H2.
What are the key properties of 3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol?
3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol has a molecular weight of 286.17 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol is sourced from PubChem (CID 110457226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).