2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine

C16H20N2O — CID 103854346

IUPAC2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine
SMILESC=CCCOCCNCc1cncc2ccccc12
InChIInChI=1S/C16H20N2O/c1-2-3-9-19-10-8-17-12-15-13-18-11-14-6-4-5-7-16(14)15/h2,4-7,11,13,17H,1,3,8-10,12H2
InChIKeyHPSINWYQBJRZQN-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.92
Rot. Bonds8

About 2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine

2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine (PubChem CID 103854346) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine
PubChem CID103854346
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine
SMILESC=CCCOCCNCc1cncc2ccccc12
InChIInChI=1S/C16H20N2O/c1-2-3-9-19-10-8-17-12-15-13-18-11-14-6-4-5-7-16(14)15/h2,4-7,11,13,17H,1,3,8-10,12H2
InChIKeyHPSINWYQBJRZQN-UHFFFAOYSA-N
XLogP2.92
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.92
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

N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115748229
3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748161
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 115748378
N-(2-but-3-enoxyethyl)isoquinolin-1-amine
CID 106405181
N-(isoquinolin-4-ylmethyl)-5-methylhexan-1-amine
CID 115748477
2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748173
2-cyclobutyl-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748530
N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine
CID 115748456
2-but-3-enoxy-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 115770529
2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 104503928

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine?
The IUPAC name of 2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine (CID 103854346) is 2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine is C=CCCOCCNCc1cncc2ccccc12.
What is the InChIKey of 2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine?
The InChIKey is HPSINWYQBJRZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-3-9-19-10-8-17-12-15-13-18-11-14-6-4-5-7-16(14)15/h2,4-7,11,13,17H,1,3,8-10,12H2.
What are the key properties of 2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine?
2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine has a molecular weight of 256.35 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine is sourced from PubChem (CID 103854346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).