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

C15H18N2 — CID 79593389

IUPACN-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine
SMILESCCNCCC=Cc1cncc2ccccc12
InChIInChI=1S/C15H18N2/c1-2-16-10-6-5-8-14-12-17-11-13-7-3-4-9-15(13)14/h3-5,7-9,11-12,16H,2,6,10H2,1H3
InChIKeySLGLSKVQDUEMSO-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.25
Rot. Bonds5

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

N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine (PubChem CID 79593389) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine
PubChem CID79593389
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC NameN-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine
SMILESCCNCCC=Cc1cncc2ccccc12
InChIInChI=1S/C15H18N2/c1-2-16-10-6-5-8-14-12-17-11-13-7-3-4-9-15(13)14/h3-5,7-9,11-12,16H,2,6,10H2,1H3
InChIKeySLGLSKVQDUEMSO-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine?
The IUPAC name of N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine (CID 79593389) is N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine.
What is the SMILES notation for N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine?
The canonical SMILES for N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine is CCNCCC=Cc1cncc2ccccc12.
What is the InChIKey of N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine?
The InChIKey is SLGLSKVQDUEMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-2-16-10-6-5-8-14-12-17-11-13-7-3-4-9-15(13)14/h3-5,7-9,11-12,16H,2,6,10H2,1H3.
What are the key properties of N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine?
N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine has a molecular weight of 226.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine is sourced from PubChem (CID 79593389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).