2-(4-{[(4-bromophenyl)methyl]amino}phenyl)acetic acid

• ChemBase ID: 35620
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: C(=O)(Cc1ccc(NCc2ccc(Br)cc2)cc1)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NCc1ccc(cc1)Br
• InChI: InChI=1S/C15H14BrNO2/c16-13-5-1-12(2-6-13)10-17-14-7-3-11(4-8-14)9-15(18)19/h1-8,17H,9-10H2,(H,18,19)
• InChIKey: LXHMJJURDUVLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(4-bromophenyl)methyl]amino}phenyl)acetic acid
• IUPAC Traditional name: (4-{[(4-bromophenyl)methyl]amino}phenyl)acetic acid
• Synonyms: {4-[(4-Bromobenzyl)amino]phenyl}acetic acid

Database IDs

• MDL Number: MFCD03450486
• PubChem SID: 160998927
• PubChem CID: 4570957

CALCULATED PROPERTIES

• Acid pKa: 3.3232803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3632803
• LogD (pH = 7.4): 0.67744964
• Log P: 2.9215038
• Molar Refractivity: 79.7948 cm^3
• Polarizability: 29.83954 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false