5-bromo-2-[2-(dimethylamino)ethoxy]aniline

• ChemBase ID: 20568
• Molecular Formular: C10H15BrN2O
• Molecular Mass: 259.1429
• Monoisotopic Mass: 258.03677511
• SMILES: c1(cc(ccc1OCCN(C)C)Br)N
• Canonical SMILES: CN(CCOc1ccc(cc1N)Br)C
• InChI: InChI=1S/C10H15BrN2O/c1-13(2)5-6-14-10-4-3-8(11)7-9(10)12/h3-4,7H,5-6,12H2,1-2H3
• InChIKey: SNTNRGDBPUQLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686980
• PubChem SID: 160983875
• PubChem CID: 26190367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3209633
• LogD (pH = 7.4): 0.3568298
• Log P: 1.7740457
• Molar Refractivity: 62.8635 cm^3
• Polarizability: 23.800896 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false