2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]acetic acid

• ChemBase ID: 189698
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: C1(=NC(Cc2c1cccc2)(C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNC1=NC(C)(C)Cc2c1cccc2
• InChI: InChI=1S/C13H16N2O2/c1-13(2)7-9-5-3-4-6-10(9)12(15-13)14-8-11(16)17/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: RHVLVOXVZFRCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]acetic acid
• IUPAC Traditional name: [(3,3-dimethyl-4H-isoquinolin-1-yl)amino]acetic acid

Database IDs

• PubChem SID: 164245608
• PubChem CID: 2860901

CALCULATED PROPERTIES

• Acid pKa: 2.9817872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03575906
• LogD (pH = 7.4): -0.046293933
• Log P: -0.03533737
• Molar Refractivity: 65.4381 cm^3
• Polarizability: 24.776812 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds