[2-(4-bromophenoxy)ethyl](methyl)amine

• ChemBase ID: 234192
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(Br)ccc(cc1)OCCNC
• Canonical SMILES: CNCCOc1ccc(cc1)Br
• InChI: InChI=1S/C9H12BrNO/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5,11H,6-7H2,1H3
• InChIKey: KBQNXQWMKSFFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-bromophenoxy)ethyl](methyl)amine
• IUPAC Traditional name: [2-(4-bromophenoxy)ethyl](methyl)amine
• Synonyms: N-[2-(4-bromophenoxy)ethyl]-N-methylamine

Database IDs

• MDL Number: MFCD05264059
• PubChem SID: 164290102
• PubChem CID: 2160989

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.95394146
• LogD (pH = 7.4): 0.1361122
• Log P: 2.2199237
• Molar Refractivity: 52.8684 cm^3
• Polarizability: 20.81034 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.57

Product Information

• Purity: 95%