N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine

C15H18N2 — CID 116660847

IUPACN-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine
SMILESC=CCC(NCC)c1cncc2ccccc12
InChIInChI=1S/C15H18N2/c1-3-7-15(17-4-2)14-11-16-10-12-8-5-6-9-13(12)14/h3,5-6,8-11,15,17H,1,4,7H2,2H3
InChIKeySPNSDBFHJMLROM-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.46
Rot. Bonds5

About N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine

N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine (PubChem CID 116660847) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine
PubChem CID116660847
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC NameN-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine
SMILESC=CCC(NCC)c1cncc2ccccc12
InChIInChI=1S/C15H18N2/c1-3-7-15(17-4-2)14-11-16-10-12-8-5-6-9-13(12)14/h3,5-6,8-11,15,17H,1,4,7H2,2H3
InChIKeySPNSDBFHJMLROM-UHFFFAOYSA-N
XLogP3.46
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-isoquinolin-4-yl-3-methylbutan-1-amine
CID 63939203
N-ethyl-1-isoquinolin-4-yl-2-thiophen-3-ylethanamine
CID 105147369
3-[1-(ethylamino)but-3-enyl]pyridin-4-amine
CID 116660865
N-[isoquinolin-4-yl-(2-methylphenyl)methyl]ethanamine
CID 63939788
1-isoquinolin-4-yl-3-methyl-N-propylbutan-1-amine
CID 63939204
N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine
CID 115748456
3-isoquinolin-4-ylbutanal
CID 130026530
1-isoquinolin-4-yl-4-methyl-N-propylpentan-1-amine
CID 63940553
N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine
CID 63941143
N-ethyl-1-pyrazolo[1,5-a]pyridin-3-ylbut-3-en-1-amine
CID 103126360
(1-isoquinolin-4-yl-2-methylsulfanylethyl)hydrazine
CID 105213889
1-isoquinolin-4-yl-N,3,3-trimethylbutan-1-amine
CID 63940368

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine?
The IUPAC name of N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine (CID 116660847) is N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine.
What is the SMILES notation for N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine?
The canonical SMILES for N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine is C=CCC(NCC)c1cncc2ccccc12.
What is the InChIKey of N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine?
The InChIKey is SPNSDBFHJMLROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-3-7-15(17-4-2)14-11-16-10-12-8-5-6-9-13(12)14/h3,5-6,8-11,15,17H,1,4,7H2,2H3.
What are the key properties of N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine?
N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine has a molecular weight of 226.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine is sourced from PubChem (CID 116660847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).