2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol

C16H24BrNO3 — CID 166304128

IUPAC2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol
SMILESCc1cc(Br)cc2c1CN(CCOCCOCCO)CC2
InChIInChI=1S/C16H24BrNO3/c1-13-10-15(17)11-14-2-3-18(12-16(13)14)4-6-20-8-9-21-7-5-19/h10-11,19H,2-9,12H2,1H3
InChIKeyXOUFNKDAJNXVNQ-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.14
Rot. Bonds8

About 2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol

2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol (PubChem CID 166304128) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol
PubChem CID166304128
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol
SMILESCc1cc(Br)cc2c1CN(CCOCCOCCO)CC2
InChIInChI=1S/C16H24BrNO3/c1-13-10-15(17)11-14-2-3-18(12-16(13)14)4-6-20-8-9-21-7-5-19/h10-11,19H,2-9,12H2,1H3
InChIKeyXOUFNKDAJNXVNQ-UHFFFAOYSA-N
XLogP2.14
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol (CID 166304128) is 2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol is Cc1cc(Br)cc2c1CN(CCOCCOCCO)CC2.
What is the InChIKey of 2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol?
The InChIKey is XOUFNKDAJNXVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-13-10-15(17)11-14-2-3-18(12-16(13)14)4-6-20-8-9-21-7-5-19/h10-11,19H,2-9,12H2,1H3.
What are the key properties of 2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol?
2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol has a molecular weight of 358.28 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol is sourced from PubChem (CID 166304128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).