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

• ChemBase ID: 20576
• Molecular Formular: C11H17BrN2O
• Molecular Mass: 273.16948
• Monoisotopic Mass: 272.05242517
• SMILES: c1(cc(ccc1OCCCN(C)C)Br)N
• Canonical SMILES: CN(CCCOc1ccc(cc1N)Br)C
• InChI: InChI=1S/C11H17BrN2O/c1-14(2)6-3-7-15-11-5-4-9(12)8-10(11)13/h4-5,8H,3,6-7,13H2,1-2H3
• InChIKey: WPEYXCHQHVYBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686982
• PubChem SID: 160983883
• PubChem CID: 26190382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4824524
• LogD (pH = 7.4): -0.019053733
• Log P: 1.8340055
• Molar Refractivity: 67.7289 cm^3
• Polarizability: 25.624447 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false