4-{[(4-tert-butylphenyl)methyl]amino}butanoic acid

• ChemBase ID: 261479
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: C(c1ccc(cc1)CNCCCC(=O)O)(C)(C)C
• Canonical SMILES: OC(=O)CCCNCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H23NO2/c1-15(2,3)13-8-6-12(7-9-13)11-16-10-4-5-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
• InChIKey: NBWPCHVAYWYRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-tert-butylphenyl)methyl]amino}butanoic acid
• IUPAC Traditional name: 4-{[(4-tert-butylphenyl)methyl]amino}butanoic acid
• Synonyms: 4-{[(4-tert-butylphenyl)methyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD08443307
• PubChem SID: 164317389
• PubChem CID: 16770044

CALCULATED PROPERTIES

• Acid pKa: 4.3965507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58196735
• LogD (pH = 7.4): 0.607824
• Log P: 0.60787296
• Molar Refractivity: 73.5109 cm^3
• Polarizability: 28.85926 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%