5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine

C13H15BrN2O — CID 103847057

IUPAC5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
SMILESCCOCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C13H15BrN2O/c1-2-17-9-8-16-13-11-4-3-5-12(14)10(11)6-7-15-13/h3-7H,2,8-9H2,1H3,(H,15,16)
InChIKeyUFSDPEXUAIVHBO-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.45
Rot. Bonds5

About 5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine

5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine (PubChem CID 103847057) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
PubChem CID103847057
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
SMILESCCOCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C13H15BrN2O/c1-2-17-9-8-16-13-11-4-3-5-12(14)10(11)6-7-15-13/h3-7H,2,8-9H2,1H3,(H,15,16)
InChIKeyUFSDPEXUAIVHBO-UHFFFAOYSA-N
XLogP3.45
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine
CID 103889043
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
CID 103847031
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728
2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide
CID 106337975
1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
CID 106540633
5-bromo-N-(2-cyclopropylethyl)isoquinolin-1-amine
CID 106538925
5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
CID 106537707
N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
CID 106540509
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine
CID 113350183

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine (CID 103847057) is 5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine is CCOCCNc1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine?
The InChIKey is UFSDPEXUAIVHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-2-17-9-8-16-13-11-4-3-5-12(14)10(11)6-7-15-13/h3-7H,2,8-9H2,1H3,(H,15,16).
What are the key properties of 5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine?
5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine has a molecular weight of 295.18 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine is sourced from PubChem (CID 103847057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).