3-chloro-4-[2-(dimethylamino)ethoxy]aniline dihydrochloride

• ChemBase ID: 20028
• Molecular Formular: C10H17Cl3N2O
• Molecular Mass: 287.61378
• Monoisotopic Mass: 286.04064621
• SMILES: c1cc(N)cc(c1OCCN(C)C)Cl.Cl.Cl
• Canonical SMILES: CN(CCOc1ccc(cc1Cl)N)C.Cl.Cl
• InChI: InChI=1S/C10H15ClN2O.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: WBUGLNRPZISKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09879172
• PubChem SID: 160983335
• PubChem CID: 45075248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4947516
• LogD (pH = 7.4): 0.21101409
• Log P: 1.6093378
• Molar Refractivity: 60.0455 cm^3
• Polarizability: 22.922825 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