3-[bromo(2H2)methyl]-2-methylaniline hydrobromide

• ChemBase ID: 160265
• Molecular Formular: C8H11Br2N
• Molecular Mass: 280.98764
• Monoisotopic Mass: 278.92582336
• SMILES: c1ccc(c(c1CBr)C)N.Br
• Canonical SMILES: BrCc1cccc(c1C)N.Br
• InChI: InChI=1S/C8H10BrN.BrH/c1-6-7(5-9)3-2-4-8(6)10;/h2-4H,5,10H2,1H3;1H
• InChIKey: SEHHMAHTMXMBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bromo(^2H₂)methyl]-2-methylaniline hydrobromide
• IUPAC Traditional name: 3-[bromo(^2H₂)methyl]-2-methylaniline hydrobromide
• Synonyms: 3-Amino-2-methyl-α,α-d2-benzylalcohol; 3-Amino-2-methyl-benzyl-d2 Alcohol

Database IDs

• CAS Number: 57414-76-3
• PubChem SID: 162254400
• PubChem CID: 45038135

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.4178658
• LogD (pH = 7.4): 2.4303174
• Log P: 2.4304786
• Molar Refractivity: 48.65 cm^3
• Polarizability: 17.723953 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Pink Solid