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

• ChemBase ID: 240794
• Molecular Formular: C9H13BrClNO
• Molecular Mass: 266.56262
• Monoisotopic Mass: 264.98690372
• SMILES: c1(c(ccc(c1)Br)OC)CNC.Cl
• Canonical SMILES: CNCc1cc(Br)ccc1OC.Cl
• InChI: InChI=1S/C9H12BrNO.ClH/c1-11-6-7-5-8(10)3-4-9(7)12-2;/h3-5,11H,6H2,1-2H3;1H
• InChIKey: HHSVJZBZCQQCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-methoxyphenyl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(5-bromo-2-methoxyphenyl)methyl](methyl)amine hydrochloride
• Synonyms: [(5-bromo-2-methoxyphenyl)methyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD22421783
• PubChem SID: 164296704
• PubChem CID: 71756630

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

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%