2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine

C15H17BrN2O — CID 16796021

IUPAC2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
SMILESNCC(c1ccc(Br)o1)N1CCc2ccccc2C1
InChIInChI=1S/C15H17BrN2O/c16-15-6-5-14(19-15)13(9-17)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,13H,7-10,17H2
InChIKeyLQBUXJRFHUIVKT-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.10
Rot. Bonds3

About 2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine

2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine (PubChem CID 16796021) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
PubChem CID16796021
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
SMILESNCC(c1ccc(Br)o1)N1CCc2ccccc2C1
InChIInChI=1S/C15H17BrN2O/c16-15-6-5-14(19-15)13(9-17)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,13H,7-10,17H2
InChIKeyLQBUXJRFHUIVKT-UHFFFAOYSA-N
XLogP3.10
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine?
The IUPAC name of 2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine (CID 16796021) is 2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine?
The canonical SMILES for 2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine is NCC(c1ccc(Br)o1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine?
The InChIKey is LQBUXJRFHUIVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c16-15-6-5-14(19-15)13(9-17)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,13H,7-10,17H2.
What are the key properties of 2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine?
2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine has a molecular weight of 321.22 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine is sourced from PubChem (CID 16796021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).