2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide

C14H21N3O — CID 54949308

IUPAC2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1CCc2c(N)cccc2C1
InChIInChI=1S/C14H21N3O/c1-2-7-16-14(18)10-17-8-6-12-11(9-17)4-3-5-13(12)15/h3-5H,2,6-10,15H2,1H3,(H,16,18)
InChIKeyHBAXQGTUBQPJNZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.15
Rot. Bonds4

About 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide

2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide (PubChem CID 54949308) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide
PubChem CID54949308
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1CCc2c(N)cccc2C1
InChIInChI=1S/C14H21N3O/c1-2-7-16-14(18)10-17-8-6-12-11(9-17)4-3-5-13(12)15/h3-5H,2,6-10,15H2,1H3,(H,16,18)
InChIKeyHBAXQGTUBQPJNZ-UHFFFAOYSA-N
XLogP1.15
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide
CID 61485500
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(propylcarbamoyl)acetamide
CID 61013825
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide
CID 114524122
N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 114524162
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 61014916
2-(2-methylidenebutyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 66046703
4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid
CID 114523943
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide
CID 114524257
2-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 110457090
2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 110456763
2-amino-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
CID 119946633
2-(4-phenylpiperidin-1-yl)-N-propylacetamide
CID 134001849

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide?
The IUPAC name of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide (CID 54949308) is 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide.
What is the SMILES notation for 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide?
The canonical SMILES for 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide is CCCNC(=O)CN1CCc2c(N)cccc2C1.
What is the InChIKey of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide?
The InChIKey is HBAXQGTUBQPJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-7-16-14(18)10-17-8-6-12-11(9-17)4-3-5-13(12)15/h3-5H,2,6-10,15H2,1H3,(H,16,18).
What are the key properties of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide?
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide has a molecular weight of 247.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide is sourced from PubChem (CID 54949308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).