4-[2-(dimethylamino)ethoxy]-3-fluoroaniline dihydrochloride

• ChemBase ID: 20409
• Molecular Formular: C10H17Cl2FN2O
• Molecular Mass: 271.1591832
• Monoisotopic Mass: 270.07019675
• SMILES: c1(cc(N)ccc1OCCN(C)C)F.Cl.Cl
• Canonical SMILES: CN(CCOc1ccc(cc1F)N)C.Cl.Cl
• InChI: InChI=1S/C10H15FN2O.2ClH/c1-13(2)5-6-14-10-4-3-8(12)7-9(10)11;;/h3-4,7H,5-6,12H2,1-2H3;2*1H
• InChIKey: VQOVQDMQFMLGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethoxy]-3-fluoroaniline dihydrochloride
• IUPAC Traditional name: 4-[2-(dimethylamino)ethoxy]-3-fluoroaniline dihydrochloride
• Synonyms: N-[2-(4-Amino-2-fluorophenoxy)ethyl]-N,N-dimethylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506379
• PubChem SID: 160983716
• PubChem CID: 46735595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9182651
• LogD (pH = 7.4): -0.21062972
• Log P: 1.1479951
• Molar Refractivity: 55.4571 cm^3
• Polarizability: 20.701576 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false