2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol

C17H18BrNO2 — CID 2838540

IUPAC2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
SMILESCOc1cc(CN2CCc3ccccc3C2)cc(Br)c1O
InChIInChI=1S/C17H18BrNO2/c1-21-16-9-12(8-15(18)17(16)20)10-19-7-6-13-4-2-3-5-14(13)11-19/h2-5,8-9,20H,6-7,10-11H2,1H3
InChIKeyQFPABRPUWPYRQZ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.72
Rot. Bonds3

About 2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol

2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol (PubChem CID 2838540) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
PubChem CID2838540
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
SMILESCOc1cc(CN2CCc3ccccc3C2)cc(Br)c1O
InChIInChI=1S/C17H18BrNO2/c1-21-16-9-12(8-15(18)17(16)20)10-19-7-6-13-4-2-3-5-14(13)11-19/h2-5,8-9,20H,6-7,10-11H2,1H3
InChIKeyQFPABRPUWPYRQZ-UHFFFAOYSA-N
XLogP3.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol?
The IUPAC name of 2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol (CID 2838540) is 2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol is COc1cc(CN2CCc3ccccc3C2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol?
The InChIKey is QFPABRPUWPYRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-21-16-9-12(8-15(18)17(16)20)10-19-7-6-13-4-2-3-5-14(13)11-19/h2-5,8-9,20H,6-7,10-11H2,1H3.
What are the key properties of 2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol?
2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol has a molecular weight of 348.24 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol is sourced from PubChem (CID 2838540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).