2-(2-bromo-4,5-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 52278
• Molecular Formular: C10H14BrNO2
• Molecular Mass: 260.12766
• Monoisotopic Mass: 259.02079069
• SMILES: NCCc1c(cc(c(c1)OC)OC)Br
• Canonical SMILES: NCCc1cc(OC)c(cc1Br)OC
• InChI: InChI=1S/C10H14BrNO2/c1-13-9-5-7(3-4-12)8(11)6-10(9)14-2/h5-6H,3-4,12H2,1-2H3
• InChIKey: WGAFQMMKTNUYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2-bromo-4,5-dimethoxyphenyl)ethanamine
• Synonyms: 2-Bromo-4,5-dimethoxyphenethylamine

Database IDs

• CAS Number: 63375-81-5
• MDL Number: MFCD00216576
• PubChem SID: 162057041
• PubChem CID: 820370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1652781
• LogD (pH = 7.4): -0.41215453
• Log P: 1.8410856
• Molar Refractivity: 59.8356 cm^3
• Polarizability: 23.297297 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false