5-bromo-2-[3-(dimethylamino)phenoxy]aniline

• ChemBase ID: 20610
• Molecular Formular: C14H15BrN2O
• Molecular Mass: 307.1857
• Monoisotopic Mass: 306.03677511
• SMILES: c1(c(cc(cc1)Br)N)Oc1cc(N(C)C)ccc1
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1cccc(c1)N(C)C
• InChI: InChI=1S/C14H15BrN2O/c1-17(2)11-4-3-5-12(9-11)18-14-7-6-10(15)8-13(14)16/h3-9H,16H2,1-2H3
• InChIKey: WYDDCUFKEFXPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[3-(dimethylamino)phenoxy]aniline
• IUPAC Traditional name: 5-bromo-2-[3-(dimethylamino)phenoxy]aniline
• Synonyms: 5-Bromo-2-[3-(dimethylamino)phenoxy]aniline

Database IDs

• MDL Number: MFCD08686981
• PubChem SID: 160983917
• PubChem CID: 26190442

CALCULATED PROPERTIES

• Acid pKa: 19.975723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5139873
• LogD (pH = 7.4): 3.5213094
• Log P: 3.5214036
• Molar Refractivity: 79.0506 cm^3
• Polarizability: 29.33169 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false