4-[benzyl(methyl)amino]butanoic acid

• ChemBase ID: 71683
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1cccc(c1)CN(C)CCCC(=O)O
• Canonical SMILES: CN(Cc1ccccc1)CCCC(=O)O
• InChI: InChI=1S/C12H17NO2/c1-13(9-5-8-12(14)15)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,14,15)
• InChIKey: IRLUUHAUSAMJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[benzyl(methyl)amino]butanoic acid
• IUPAC Traditional name: 4-[benzyl(methyl)amino]butanoic acid
• Synonyms: 4-[Benzyl(methyl)amino]butanoic acid

Database IDs

• PubChem SID: 162103728
• PubChem CID: 17902722

CALCULATED PROPERTIES

• Acid pKa: 4.4538903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84163564
• LogD (pH = 7.4): -0.8134645
• Log P: -0.81269854
• Molar Refractivity: 60.1397 cm^3
• Polarizability: 23.409903 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT