N-(2-but-3-enoxyethyl)isoquinolin-1-amine

C15H18N2O — CID 106405181

IUPACN-(2-but-3-enoxyethyl)isoquinolin-1-amine
SMILESC=CCCOCCNc1nccc2ccccc12
InChIInChI=1S/C15H18N2O/c1-2-3-11-18-12-10-17-15-14-7-5-4-6-13(14)8-9-16-15/h2,4-9H,1,3,10-12H2,(H,16,17)
InChIKeyCRIDJHXQSXOKJF-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.24
Rot. Bonds7

About N-(2-but-3-enoxyethyl)isoquinolin-1-amine

N-(2-but-3-enoxyethyl)isoquinolin-1-amine (PubChem CID 106405181) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)isoquinolin-1-amine
PubChem CID106405181
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC NameN-(2-but-3-enoxyethyl)isoquinolin-1-amine
SMILESC=CCCOCCNc1nccc2ccccc12
InChIInChI=1S/C15H18N2O/c1-2-3-11-18-12-10-17-15-14-7-5-4-6-13(14)8-9-16-15/h2,4-9H,1,3,10-12H2,(H,16,17)
InChIKeyCRIDJHXQSXOKJF-UHFFFAOYSA-N
XLogP3.24
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine
CID 103889043
N-(2-but-3-enoxyethyl)furo[3,2-c]pyridin-4-amine
CID 103853692
2-N-(2-but-3-enoxyethyl)pyridine-2,3-diamine
CID 106394208
N-(2-but-3-enoxyethyl)-3-chloropyrazin-2-amine
CID 106405847
N-(2-but-3-enoxyethyl)quinolin-2-amine
CID 103853670
4-N-(2-but-3-enoxyethyl)quinoline-3,4-diamine
CID 106394501
3-N-(2-but-3-enoxyethyl)pyridine-2,3-diamine
CID 106394504
prop-2-enyl N-isoquinolin-1-ylcarbamate
CID 141028209
2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine
CID 103854346
N-(2-but-3-enoxyethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 103853777
N-but-3-enyl-5-methoxyisoquinolin-1-amine
CID 106539509
N-(2-but-3-enoxyethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 113338962

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)isoquinolin-1-amine?
The IUPAC name of N-(2-but-3-enoxyethyl)isoquinolin-1-amine (CID 106405181) is N-(2-but-3-enoxyethyl)isoquinolin-1-amine.
What is the SMILES notation for N-(2-but-3-enoxyethyl)isoquinolin-1-amine?
The canonical SMILES for N-(2-but-3-enoxyethyl)isoquinolin-1-amine is C=CCCOCCNc1nccc2ccccc12.
What is the InChIKey of N-(2-but-3-enoxyethyl)isoquinolin-1-amine?
The InChIKey is CRIDJHXQSXOKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-2-3-11-18-12-10-17-15-14-7-5-4-6-13(14)8-9-16-15/h2,4-9H,1,3,10-12H2,(H,16,17).
What are the key properties of N-(2-but-3-enoxyethyl)isoquinolin-1-amine?
N-(2-but-3-enoxyethyl)isoquinolin-1-amine has a molecular weight of 242.32 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)isoquinolin-1-amine is sourced from PubChem (CID 106405181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).