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

• ChemBase ID: 20029
• Molecular Formular: C12H21Cl3N2O
• Molecular Mass: 315.66694
• Monoisotopic Mass: 314.07194634
• SMILES: c1cc(N)cc(c1OCCN(CC)CC)Cl.Cl.Cl
• Canonical SMILES: CCN(CCOc1ccc(cc1Cl)N)CC.Cl.Cl
• InChI: InChI=1S/C12H19ClN2O.2ClH/c1-3-15(4-2)7-8-16-12-6-5-10(14)9-11(12)13;;/h5-6,9H,3-4,7-8,14H2,1-2H3;2*1H
• InChIKey: KGFDAGKWIVVFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[2-(diethylamino)ethoxy]aniline dihydrochloride
• IUPAC Traditional name: 3-chloro-4-[2-(diethylamino)ethoxy]aniline dihydrochloride
• Synonyms: 3-Chloro-4-[2-(diethylamino)ethoxy]aniline dihydrochloride

Database IDs

• MDL Number: MFCD09879173
• PubChem SID: 160983336
• PubChem CID: 45075249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0341188
• LogD (pH = 7.4): 0.39820373
• Log P: 2.3229537
• Molar Refractivity: 69.5427 cm^3
• Polarizability: 26.602465 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false