[2-(3-bromophenoxy)ethyl](methyl)amine

• ChemBase ID: 312022
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1c(Br)cccc1OCCNC
• Canonical SMILES: CNCCOc1cccc(c1)Br
• InChI: InChI=1S/C9H12BrNO/c1-11-5-6-12-9-4-2-3-8(10)7-9/h2-4,7,11H,5-6H2,1H3
• InChIKey: PQIPCIAJXVJILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-bromophenoxy)ethyl](methyl)amine
• IUPAC Traditional name: [2-(3-bromophenoxy)ethyl](methyl)amine
• Synonyms: 2-(3-bromophenoxy)-N-methylethanamine

Database IDs

• CAS Number: 100607-15-6
• MDL Number: MFCD08691788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9527531
• LogD (pH = 7.4): 0.14361212
• Log P: 2.2199237
• Molar Refractivity: 52.8684 cm^3
• Polarizability: 20.810658 Å^3
• Polar Surface Area: 21.26 Å^2