5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine

C15H19BrN2O2 — CID 103847031

IUPAC5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
SMILESCOCCOCCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C15H19BrN2O2/c1-19-10-11-20-9-3-7-17-15-13-4-2-5-14(16)12(13)6-8-18-15/h2,4-6,8H,3,7,9-11H2,1H3,(H,17,18)
InChIKeyUWKKZKHDXHUJFT-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.46
Rot. Bonds8

About 5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine

5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine (PubChem CID 103847031) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
PubChem CID103847031
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
SMILESCOCCOCCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C15H19BrN2O2/c1-19-10-11-20-9-3-7-17-15-13-4-2-5-14(16)12(13)6-8-18-15/h2,4-6,8H,3,7,9-11H2,1H3,(H,17,18)
InChIKeyUWKKZKHDXHUJFT-UHFFFAOYSA-N
XLogP3.46
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.46
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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Related Compounds

5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
CID 103847057
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine
CID 103889043
5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
CID 106238554
5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
CID 106537707
5-bromo-N-(2-cyclopropylethyl)isoquinolin-1-amine
CID 106538925
5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538805
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538484
N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
CID 106540509
1-N-(2-methoxyethyl)isoquinoline-1,5-diamine
CID 82570231
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine (CID 103847031) is 5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine is COCCOCCCNc1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine?
The InChIKey is UWKKZKHDXHUJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-19-10-11-20-9-3-7-17-15-13-4-2-5-14(16)12(13)6-8-18-15/h2,4-6,8H,3,7,9-11H2,1H3,(H,17,18).
What are the key properties of 5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine?
5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine has a molecular weight of 339.23 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine is sourced from PubChem (CID 103847031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).