[2-(2-chlorophenoxy)ethyl][2-(diethylamino)ethyl]amine

• ChemBase ID: 28812
• Molecular Formular: C14H23ClN2O
• Molecular Mass: 270.79822
• Monoisotopic Mass: 270.14989105
• SMILES: c1(c(OCCNCCN(CC)CC)cccc1)Cl
• Canonical SMILES: CCN(CCNCCOc1ccccc1Cl)CC
• InChI: InChI=1S/C14H23ClN2O/c1-3-17(4-2)11-9-16-10-12-18-14-8-6-5-7-13(14)15/h5-8,16H,3-4,9-12H2,1-2H3
• InChIKey: FSALKFHCQOHCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chlorophenoxy)ethyl][2-(diethylamino)ethyl]amine
• IUPAC Traditional name: [2-(2-chlorophenoxy)ethyl][2-(diethylamino)ethyl]amine
• Synonyms: N1-[2-(2-chlorophenoxy)ethyl]-N2,N2-diethyl-1,2-ethanediamine

Database IDs

• MDL Number: MFCD10687521
• PubChem SID: 160992119
• PubChem CID: 28307973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7085556
• LogD (pH = 7.4): 0.7358098
• Log P: 2.7874763
• Molar Refractivity: 77.5667 cm^3
• Polarizability: 30.673258 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false