2-[(benzylamino)methyl]butanoic acid

• ChemBase ID: 796834
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(C(CC)CNCc1ccccc1)O
• Canonical SMILES: CCC(C(=O)O)CNCc1ccccc1
• InChI: InChI=1S/C12H17NO2/c1-2-11(12(14)15)9-13-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15)
• InChIKey: LFPMJIUTXTWQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzylamino)methyl]butanoic acid
• IUPAC Traditional name: 2-[(benzylamino)methyl]butanoic acid
• Synonyms: 2-((BenzylaMino)Methyl)butanoic acid

Database IDs

• CAS Number: 854431-12-2

CALCULATED PROPERTIES

• Acid pKa: 3.9324152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24647252
• LogD (pH = 7.4): -0.2381777
• Log P: -0.23763633
• Molar Refractivity: 59.2655 cm^3
• Polarizability: 23.409933 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%