2-(4-benzylphenoxy)-5-bromoaniline

• ChemBase ID: 20633
• Molecular Formular: C19H16BrNO
• Molecular Mass: 354.24044
• Monoisotopic Mass: 353.04152614
• SMILES: c1(c(cc(cc1)Br)N)Oc1ccc(Cc2ccccc2)cc1
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C19H16BrNO/c20-16-8-11-19(18(21)13-16)22-17-9-6-15(7-10-17)12-14-4-2-1-3-5-14/h1-11,13H,12,21H2
• InChIKey: WFCVUDYUKFJBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylphenoxy)-5-bromoaniline
• IUPAC Traditional name: 2-(4-benzylphenoxy)-5-bromoaniline
• Synonyms: 2-(4-Benzylphenoxy)-5-bromoaniline

Database IDs

• MDL Number: MFCD08686885
• PubChem SID: 160983940
• PubChem CID: 26190486

CALCULATED PROPERTIES

• Acid pKa: 19.979717
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.50482
• LogD (pH = 7.4): 5.5051494
• Log P: 5.5051537
• Molar Refractivity: 94.3592 cm^3
• Polarizability: 35.810665 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false