[3-(3-bromophenoxy)propyl]dimethylamine

• ChemBase ID: 101410
• Molecular Formular: C11H16BrNO
• Molecular Mass: 258.15484
• Monoisotopic Mass: 257.04152614
• SMILES: c1c(Br)cccc1OCCCN(C)C
• Canonical SMILES: CN(CCCOc1cccc(c1)Br)C
• InChI: InChI=1S/C11H16BrNO/c1-13(2)7-4-8-14-11-6-3-5-10(12)9-11/h3,5-6,9H,4,7-8H2,1-2H3
• InChIKey: FMYWALTVPROHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-bromophenoxy)propyl]dimethylamine
• IUPAC Traditional name: [3-(3-bromophenoxy)propyl]dimethylamine
• Synonyms: 3-(3-bromophenoxy)-N,N-dimethylpropylamine

Database IDs

• CAS Number: 912569-57-4
• MDL Number: MFCD03718729
• PubChem SID: 162088526
• PubChem CID: 2183561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6466668
• LogD (pH = 7.4): 0.8099589
• Log P: 2.6629314
• Molar Refractivity: 63.0285 cm^3
• Polarizability: 24.45921 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%