1-(2-aminoethoxy)-2,4-dichloro-3,5-dimethylbenzene hydrochloride

• ChemBase ID: 55041
• Molecular Formular: C10H14Cl3NO
• Molecular Mass: 270.58326
• Monoisotopic Mass: 269.01409711
• SMILES: c1(c(c(cc(c1Cl)C)OCCN)Cl)C.Cl
• Canonical SMILES: NCCOc1cc(C)c(c(c1Cl)C)Cl.Cl
• InChI: InChI=1S/C10H13Cl2NO.ClH/c1-6-5-8(14-4-3-13)10(12)7(2)9(6)11;/h5H,3-4,13H2,1-2H3;1H
• InChIKey: LYIXNBNJZAGQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2,4-dichloro-3,5-dimethylbenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-2,4-dichloro-3,5-dimethylbenzene hydrochloride
• Synonyms: [2-(2,4-Dichloro-3,5-dimethylphenoxy)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD18205882
• PubChem SID: 162059804
• PubChem CID: 46786166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2919305
• LogD (pH = 7.4): 1.3975966
• Log P: 3.2535229
• Molar Refractivity: 60.163 cm^3
• Polarizability: 23.509336 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false