[2-(2-bromo-4-methylphenoxy)ethyl](3-methoxypropyl)amine

• ChemBase ID: 311853
• Molecular Formular: C13H20BrNO2
• Molecular Mass: 302.2074
• Monoisotopic Mass: 301.06774089
• SMILES: c1(c(ccc(c1)C)OCCNCCCOC)Br
• Canonical SMILES: COCCCNCCOc1ccc(cc1Br)C
• InChI: InChI=1S/C13H20BrNO2/c1-11-4-5-13(12(14)10-11)17-9-7-15-6-3-8-16-2/h4-5,10,15H,3,6-9H2,1-2H3
• InChIKey: QMWOQZIEBGTDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-bromo-4-methylphenoxy)ethyl](3-methoxypropyl)amine
• IUPAC Traditional name: [2-(2-bromo-4-methylphenoxy)ethyl](3-methoxypropyl)amine
• Synonyms: N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-methoxypropan-1-amine

Database IDs

• CAS Number: 434309-60-1
• MDL Number: MFCD03709071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42830136
• LogD (pH = 7.4): 0.65762687
• Log P: 2.7463293
• Molar Refractivity: 73.8185 cm^3
• Polarizability: 28.785675 Å^3
• Polar Surface Area: 30.49 Å^2