4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine

C17H24N2O — CID 105143482

IUPAC4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine
SMILESCCNC(CCCOCC)c1cccc2cnccc12
InChIInChI=1S/C17H24N2O/c1-3-19-17(9-6-12-20-4-2)16-8-5-7-14-13-18-11-10-15(14)16/h5,7-8,10-11,13,17,19H,3-4,6,9,12H2,1-2H3
InChIKeyJXNYNROJHBUQQM-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.70
Rot. Bonds8

About 4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine

4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine (PubChem CID 105143482) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine
PubChem CID105143482
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine
SMILESCCNC(CCCOCC)c1cccc2cnccc12
InChIInChI=1S/C17H24N2O/c1-3-19-17(9-6-12-20-4-2)16-8-5-7-14-13-18-11-10-15(14)16/h5,7-8,10-11,13,17,19H,3-4,6,9,12H2,1-2H3
InChIKeyJXNYNROJHBUQQM-UHFFFAOYSA-N
XLogP3.70
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.70
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

4-ethoxy-1-isoquinolin-5-ylbutan-1-ol
CID 105094595
N-ethyl-1-isoquinolin-5-yl-2-propan-2-yloxyethanamine
CID 105143581
(3-ethoxy-1-isoquinolin-8-ylpropyl)hydrazine
CID 103141619
1-isoquinolin-5-yl-2-methoxy-N-methylethanamine
CID 62814012
1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine
CID 106648074
(1S)-1-isoquinolin-5-ylpropan-1-amine
CID 55253697
N-[isoquinolin-5-yl(pyridazin-4-yl)methyl]ethanamine
CID 105143467
N-ethyl-1-(3-ethyl-4-pyridinyl)-4-methoxybutan-1-amine
CID 114856842
1-isoquinolin-5-yl-N-methyl-2-propan-2-yloxyethanamine
CID 105143463
N-(1-isoquinolin-5-yl-2-propan-2-ylsulfanylethyl)propan-1-amine
CID 65132080
N-[(2,2-dimethylcyclopropyl)-isoquinolin-5-ylmethyl]ethanamine
CID 107004399
N-[isoquinolin-5-yl-(1-methylcyclohexyl)methyl]ethanamine
CID 106830050

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine?
The IUPAC name of 4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine (CID 105143482) is 4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine.
What is the SMILES notation for 4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine?
The canonical SMILES for 4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine is CCNC(CCCOCC)c1cccc2cnccc12.
What is the InChIKey of 4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine?
The InChIKey is JXNYNROJHBUQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-19-17(9-6-12-20-4-2)16-8-5-7-14-13-18-11-10-15(14)16/h5,7-8,10-11,13,17,19H,3-4,6,9,12H2,1-2H3.
What are the key properties of 4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine?
4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine has a molecular weight of 272.39 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine is sourced from PubChem (CID 105143482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).