3-[benzyl(methyl)amino]propanoic acid

• ChemBase ID: 71682
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1cccc(c1)CN(C)CCC(=O)O
• Canonical SMILES: CN(Cc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C11H15NO2/c1-12(8-7-11(13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
• InChIKey: PYZWKFUBWBLIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(methyl)amino]propanoic acid
• IUPAC Traditional name: 3-[benzyl(methyl)amino]propanoic acid
• Synonyms: N-Benzyl-N-methyl-beta-alanine

Database IDs

• PubChem SID: 162103678
• PubChem CID: 15147385

CALCULATED PROPERTIES

• Acid pKa: 3.8229473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1047453
• LogD (pH = 7.4): -1.1023072
• Log P: -1.0994288
• Molar Refractivity: 55.3847 cm^3
• Polarizability: 21.567545 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT