4-({[(4-bromophenyl)methyl]amino}methyl)benzoic acid

• ChemBase ID: 35623
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: C(=O)(c1ccc(cc1)CNCc1ccc(Br)cc1)O
• Canonical SMILES: Brc1ccc(cc1)CNCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H14BrNO2/c16-14-7-3-12(4-8-14)10-17-9-11-1-5-13(6-2-11)15(18)19/h1-8,17H,9-10H2,(H,18,19)
• InChIKey: QQEDNOIBAISCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03450460
• PubChem SID: 160998930
• PubChem CID: 4570962

CALCULATED PROPERTIES

• Acid pKa: 3.7968616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2051969
• LogD (pH = 7.4): 1.202579
• Log P: 1.2097435
• Molar Refractivity: 78.7976 cm^3
• Polarizability: 30.177092 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