2-{[(6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methyl](methyl)amino}acetic acid

• ChemBase ID: 128736
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: c1ccccc1C1c2ccc(OC)cc2CCC1CN(C)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)CCC(C2c1ccccc1)CN(CC(=O)O)C
• InChI: InChI=1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)
• InChIKey: UEBBYLJZCHTLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methyl](methyl)amino}acetic acid
• IUPAC Traditional name: {[(6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methyl](methyl)amino}acetic acid
• Synonyms: Org 25935

Database IDs

• CAS Number: 949588-40-3
• PubChem SID: 162223042
• PubChem CID: 9862992; 11717074
• Wikipedia Title: Org_25935

CALCULATED PROPERTIES

• Acid pKa: 1.6781459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0728965
• LogD (pH = 7.4): 1.0727178
• Log P: 1.0729272
• Molar Refractivity: 98.8587 cm^3
• Polarizability: 38.32422 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true