[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]dimethylamine dihydrochloride

• ChemBase ID: 238169
• Molecular Formular: C10H16Cl3FN2
• Molecular Mass: 289.6048432
• Monoisotopic Mass: 288.03630978
• SMILES: c1(C(N(C)C)CN)c(F)cccc1Cl.Cl.Cl
• Canonical SMILES: NCC(c1c(F)cccc1Cl)N(C)C.Cl.Cl
• InChI: InChI=1S/C10H14ClFN2.2ClH/c1-14(2)9(6-13)10-7(11)4-3-5-8(10)12;;/h3-5,9H,6,13H2,1-2H3;2*1H
• InChIKey: NNJOBSQPPYWCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(2-chloro-6-fluorophenyl)ethyl]dimethylamine dihydrochloride
• IUPAC Traditional name: [2-amino-1-(2-chloro-6-fluorophenyl)ethyl]dimethylamine dihydrochloride
• Synonyms: N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N,N-dimethylamine dihydrochloride

Database IDs

• MDL Number: MFCD06688763
• PubChem SID: 164294079
• PubChem CID: 16248204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9527432
• LogD (pH = 7.4): 0.56546295
• Log P: 1.9241724
• Molar Refractivity: 57.2419 cm^3
• Polarizability: 22.279226 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.169

Product Information

• Purity: 95%
• Salt Data: 2HCl