5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine

C14H17BrN2O — CID 113346423

IUPAC5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
SMILESCOCCCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C14H17BrN2O/c1-18-10-3-2-8-16-14-12-5-4-6-13(15)11(12)7-9-17-14/h4-7,9H,2-3,8,10H2,1H3,(H,16,17)
InChIKeyUYGOCOPHEVTMFU-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.84
Rot. Bonds6

About 5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine

5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine (PubChem CID 113346423) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
PubChem CID113346423
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
SMILESCOCCCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C14H17BrN2O/c1-18-10-3-2-8-16-14-12-5-4-6-13(15)11(12)7-9-17-14/h4-7,9H,2-3,8,10H2,1H3,(H,16,17)
InChIKeyUYGOCOPHEVTMFU-UHFFFAOYSA-N
XLogP3.84
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.84
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

5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
CID 103847031
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
CID 103847057
5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
CID 106238554
5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
CID 106537707
5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538805
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538484
1-N-(2-methoxyethyl)isoquinoline-1,5-diamine
CID 82570231
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728
5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine
CID 103889043
5-bromo-N-(2-cyclopropylethyl)isoquinolin-1-amine
CID 106538925
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine (CID 113346423) is 5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine is COCCCCNc1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine?
The InChIKey is UYGOCOPHEVTMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-18-10-3-2-8-16-14-12-5-4-6-13(15)11(12)7-9-17-14/h4-7,9H,2-3,8,10H2,1H3,(H,16,17).
What are the key properties of 5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine?
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine has a molecular weight of 309.21 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine is sourced from PubChem (CID 113346423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).