3-(isoquinolin-4-ylmethylamino)propanoic acid

C13H14N2O2 — CID 104503840

IUPAC3-(isoquinolin-4-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1cncc2ccccc12
InChIInChI=1S/C13H14N2O2/c16-13(17)5-6-14-8-11-9-15-7-10-3-1-2-4-12(10)11/h1-4,7,9,14H,5-6,8H2,(H,16,17)
InChIKeyVGZZHQODOSZTJA-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.80
Rot. Bonds5

About 3-(isoquinolin-4-ylmethylamino)propanoic acid

3-(isoquinolin-4-ylmethylamino)propanoic acid (PubChem CID 104503840) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(isoquinolin-4-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(isoquinolin-4-ylmethylamino)propanoic acid
PubChem CID104503840
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(isoquinolin-4-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1cncc2ccccc12
InChIInChI=1S/C13H14N2O2/c16-13(17)5-6-14-8-11-9-15-7-10-3-1-2-4-12(10)11/h1-4,7,9,14H,5-6,8H2,(H,16,17)
InChIKeyVGZZHQODOSZTJA-UHFFFAOYSA-N
XLogP1.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 104503928
4-[(isoquinolin-4-ylmethylamino)methyl]phenol
CID 115748371
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)-2-phenylpropan-1-amine
CID 115748187
4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine
CID 115748322
3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748161
N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115748229
1-(4-ethylphenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 103823450
1-(4-fluorophenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748158

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-4-ylmethylamino)propanoic acid?
The IUPAC name of 3-(isoquinolin-4-ylmethylamino)propanoic acid (CID 104503840) is 3-(isoquinolin-4-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-(isoquinolin-4-ylmethylamino)propanoic acid?
The canonical SMILES for 3-(isoquinolin-4-ylmethylamino)propanoic acid is O=C(O)CCNCc1cncc2ccccc12.
What is the InChIKey of 3-(isoquinolin-4-ylmethylamino)propanoic acid?
The InChIKey is VGZZHQODOSZTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(17)5-6-14-8-11-9-15-7-10-3-1-2-4-12(10)11/h1-4,7,9,14H,5-6,8H2,(H,16,17).
What are the key properties of 3-(isoquinolin-4-ylmethylamino)propanoic acid?
3-(isoquinolin-4-ylmethylamino)propanoic acid has a molecular weight of 230.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-4-ylmethylamino)propanoic acid is sourced from PubChem (CID 104503840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).