[(3-bromo-2-methoxyphenyl)methyl](methyl)amine

• ChemBase ID: 279607
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(c(CNC)cccc1Br)OC
• Canonical SMILES: CNCc1cccc(c1OC)Br
• InChI: InChI=1S/C9H12BrNO/c1-11-6-7-4-3-5-8(10)9(7)12-2/h3-5,11H,6H2,1-2H3
• InChIKey: GRWGTHXCZOZGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromo-2-methoxyphenyl)methyl](methyl)amine
• IUPAC Traditional name: [(3-bromo-2-methoxyphenyl)methyl](methyl)amine
• Synonyms: [(3-bromo-2-methoxyphenyl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD14656520
• PubChem SID: 164335517
• PubChem CID: 54595341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8813837
• LogD (pH = 7.4): 0.6107874
• Log P: 2.142676
• Molar Refractivity: 53.392 cm^3
• Polarizability: 20.8136 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.202

Product Information

• Purity: 95%