[3-(4-bromophenoxy)propyl]dimethylamine

• ChemBase ID: 101413
• Molecular Formular: C11H16BrNO
• Molecular Mass: 258.15484
• Monoisotopic Mass: 257.04152614
• SMILES: c1(Br)ccc(cc1)OCCCN(C)C
• Canonical SMILES: CN(CCCOc1ccc(cc1)Br)C
• InChI: InChI=1S/C11H16BrNO/c1-13(2)8-3-9-14-11-6-4-10(12)5-7-11/h4-7H,3,8-9H2,1-2H3
• InChIKey: CAPNMXRLKVMOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-bromophenoxy)propyl]dimethylamine
• IUPAC Traditional name: [3-(4-bromophenoxy)propyl]dimethylamine
• Synonyms: 3-(4-bromophenoxy)-N,N-dimethylpropylamine

Database IDs

• CAS Number: 76579-64-1
• MDL Number: MFCD03718813
• PubChem SID: 162087070
• PubChem CID: 2183674

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: 24.458887 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%