[3-(2-bromophenoxy)propyl]dimethylamine

• ChemBase ID: 75886
• Molecular Formular: C11H16BrNO
• Molecular Mass: 258.15484
• Monoisotopic Mass: 257.04152614
• SMILES: Brc1c(cccc1)OCCCN(C)C
• Canonical SMILES: CN(CCCOc1ccccc1Br)C
• InChI: InChI=1S/C11H16BrNO/c1-13(2)8-5-9-14-11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3
• InChIKey: QVYOZYDEZRIFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-bromophenoxy)propyl]dimethylamine
• IUPAC Traditional name: [3-(2-bromophenoxy)propyl]dimethylamine
• Synonyms: 3-(2-bromophenoxy)-N,N-dimethylpropylamine; 2-[3-(Dimethylamino)propoxy]bromobenzene 97%

Database IDs

• CAS Number: 76579-64-1; 915707-52-7
• MDL Number: MFCD03718246
• PubChem SID: 162040804
• PubChem CID: 2182909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6466667
• LogD (pH = 7.4): 0.8099591
• Log P: 2.6629314
• Molar Refractivity: 63.0285 cm^3
• Polarizability: 24.466354 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%