3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid

C12H16N2O2 — CID 82581927

IUPAC3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
SMILESNc1ccc2c(c1)CN(CCC(=O)O)CC2
InChIInChI=1S/C12H16N2O2/c13-11-2-1-9-3-5-14(6-4-12(15)16)8-10(9)7-11/h1-2,7H,3-6,8,13H2,(H,15,16)
InChIKeyMODOPRRXCBXNBX-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.10
Rot. Bonds3

About 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid

3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid (PubChem CID 82581927) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
PubChem CID82581927
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
SMILESNc1ccc2c(c1)CN(CCC(=O)O)CC2
InChIInChI=1S/C12H16N2O2/c13-11-2-1-9-3-5-14(6-4-12(15)16)8-10(9)7-11/h1-2,7H,3-6,8,13H2,(H,15,16)
InChIKeyMODOPRRXCBXNBX-UHFFFAOYSA-N
XLogP1.10
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The IUPAC name of 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid (CID 82581927) is 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The canonical SMILES for 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid is Nc1ccc2c(c1)CN(CCC(=O)O)CC2.
What is the InChIKey of 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The InChIKey is MODOPRRXCBXNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-11-2-1-9-3-5-14(6-4-12(15)16)8-10(9)7-11/h1-2,7H,3-6,8,13H2,(H,15,16).
What are the key properties of 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 82581927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).