bis(2-bromo-4,5-dimethoxyphenyl)methanamine

• ChemBase ID: 24935
• Molecular Formular: C17H19Br2NO4
• Molecular Mass: 461.14506
• Monoisotopic Mass: 458.96808209
• SMILES: c1(C(c2c(cc(c(c2)OC)OC)Br)N)c(cc(c(c1)OC)OC)Br
• Canonical SMILES: COc1cc(c(cc1OC)Br)C(c1cc(OC)c(cc1Br)OC)N
• InChI: InChI=1S/C17H19Br2NO4/c1-21-13-5-9(11(18)7-15(13)23-3)17(20)10-6-14(22-2)16(24-4)8-12(10)19/h5-8,17H,20H2,1-4H3
• InChIKey: XYLNJKPEENVWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-bromo-4,5-dimethoxyphenyl)methanamine
• IUPAC Traditional name: bis(2-bromo-4,5-dimethoxyphenyl)methanamine
• Synonyms: 1,1-Bis(2-bromo-4,5-dimethoxyphenyl)methanamine

Database IDs

• MDL Number: MFCD09971829
• PubChem SID: 160988242
• PubChem CID: 4712230

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0804694
• LogD (pH = 7.4): 2.6725087
• Log P: 3.7900746
• Molar Refractivity: 99.9126 cm^3
• Polarizability: 39.060936 Å^3
• Polar Surface Area: 62.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false