4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid

C20H24N2O2 — CID 122030158

IUPAC4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H24N2O2/c23-20(24)18-8-6-16(7-9-18)14-21-11-3-12-22-13-10-17-4-1-2-5-19(17)15-22/h1-2,4-9,21H,3,10-15H2,(H,23,24)
InChIKeyJRQGBJKWCKLOJO-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.92
Rot. Bonds7

About 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid

4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid (PubChem CID 122030158) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid
PubChem CID122030158
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H24N2O2/c23-20(24)18-8-6-16(7-9-18)14-21-11-3-12-22-13-10-17-4-1-2-5-19(17)15-22/h1-2,4-9,21H,3,10-15H2,(H,23,24)
InChIKeyJRQGBJKWCKLOJO-UHFFFAOYSA-N
XLogP2.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid
CID 52947840
4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873654
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
CID 106713887
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 55070080
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid (CID 122030158) is 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid?
The InChIKey is JRQGBJKWCKLOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c23-20(24)18-8-6-16(7-9-18)14-21-11-3-12-22-13-10-17-4-1-2-5-19(17)15-22/h1-2,4-9,21H,3,10-15H2,(H,23,24).
What are the key properties of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid?
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid has a molecular weight of 324.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid is sourced from PubChem (CID 122030158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).