3-[2-(dimethylamino)ethoxy]aniline dihydrochloride

• ChemBase ID: 72283
• Molecular Formular: C10H18Cl2N2O
• Molecular Mass: 253.16872
• Monoisotopic Mass: 252.07961857
• SMILES: c1c(N)cccc1OCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCOc1cccc(c1)N)C.Cl.Cl
• InChI: InChI=1S/C10H16N2O.2ClH/c1-12(2)6-7-13-10-5-3-4-9(11)8-10;;/h3-5,8H,6-7,11H2,1-2H3;2*1H
• InChIKey: UWUWTAXZZBMJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethoxy]aniline dihydrochloride
• IUPAC Traditional name: 3-[2-(dimethylamino)ethoxy]aniline dihydrochloride
• Synonyms: [2-(3-Aminophenoxy)ethyl]dimethylamine dihydrochloride

Database IDs

• CAS Number: 181513-08-6
• MDL Number: MFCD09035169
• PubChem SID: 162037351
• PubChem CID: 66649609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.086559
• LogD (pH = 7.4): -0.3935274
• Log P: 1.0052931
• Molar Refractivity: 55.2407 cm^3
• Polarizability: 21.04352 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT