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

• ChemBase ID: 233109
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(c(ccc(c1)Br)OC)CNC
• Canonical SMILES: CNCc1cc(Br)ccc1OC
• InChI: InChI=1S/C9H12BrNO/c1-11-6-7-5-8(10)3-4-9(7)12-2/h3-5,11H,6H2,1-2H3
• InChIKey: ULRBLFXZOFZHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-methoxyphenyl)methyl](methyl)amine
• IUPAC Traditional name: [(5-bromo-2-methoxyphenyl)methyl](methyl)amine
• Synonyms: N-(5-bromo-2-methoxybenzyl)-N-methylamine; (5-bromo-2-methoxybenzyl)methylamine

Database IDs

• CAS Number: 137469-70-6
• MDL Number: MFCD02040868
• PubChem SID: 164289019
• PubChem CID: 775466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87809175
• LogD (pH = 7.4): 0.61868787
• Log P: 2.142676
• Molar Refractivity: 53.392 cm^3
• Polarizability: 20.80625 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%