1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol

C13H18BrNO — CID 111427564

IUPAC1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
SMILESCCC(O)CN1CCc2cccc(Br)c2C1
InChIInChI=1S/C13H18BrNO/c1-2-11(16)8-15-7-6-10-4-3-5-13(14)12(10)9-15/h3-5,11,16H,2,6-9H2,1H3
InChIKeyVVRPALSGERBGOB-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.58
Rot. Bonds3

About 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol

1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol (PubChem CID 111427564) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol.

Molecular Properties

Compound Name1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
PubChem CID111427564
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
SMILESCCC(O)CN1CCc2cccc(Br)c2C1
InChIInChI=1S/C13H18BrNO/c1-2-11(16)8-15-7-6-10-4-3-5-13(14)12(10)9-15/h3-5,11,16H,2,6-9H2,1H3
InChIKeyVVRPALSGERBGOB-UHFFFAOYSA-N
XLogP2.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol
CID 110457226
3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
CID 82581564
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 60885340
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559511
1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138619167
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol
CID 131924613
1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea
CID 146147754
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
The IUPAC name of 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol (CID 111427564) is 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol.
What is the SMILES notation for 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
The canonical SMILES for 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol is CCC(O)CN1CCc2cccc(Br)c2C1.
What is the InChIKey of 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
The InChIKey is VVRPALSGERBGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-2-11(16)8-15-7-6-10-4-3-5-13(14)12(10)9-15/h3-5,11,16H,2,6-9H2,1H3.
What are the key properties of 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol has a molecular weight of 284.20 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol is sourced from PubChem (CID 111427564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).