2-{[(3-methoxyphenyl)methyl](methyl)amino}acetic acid

• ChemBase ID: 31146
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(CN(Cc1cc(OC)ccc1)C)O
• Canonical SMILES: COc1cccc(c1)CN(CC(=O)O)C
• InChI: InChI=1S/C11H15NO3/c1-12(8-11(13)14)7-9-4-3-5-10(6-9)15-2/h3-6H,7-8H2,1-2H3,(H,13,14)
• InChIKey: NZMYITHOCWGRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methoxyphenyl)methyl](methyl)amino}acetic acid
• IUPAC Traditional name: {[(3-methoxyphenyl)methyl](methyl)amino}acetic acid
• Synonyms: [(3-Methoxy-benzyl)-methyl-amino]-acetic acid

Database IDs

• MDL Number: MFCD11048477
• PubChem SID: 160994453
• PubChem CID: 25777384

CALCULATED PROPERTIES

• Acid pKa: 1.4754403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4937624
• LogD (pH = 7.4): -1.4995869
• Log P: -1.4937847
• Molar Refractivity: 57.1485 cm^3
• Polarizability: 22.251728 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false