2-{[3-(2,4-dichlorophenoxy)propyl]amino}ethan-1-ol

• ChemBase ID: 310902
• Molecular Formular: C11H15Cl2NO2
• Molecular Mass: 264.1483
• Monoisotopic Mass: 263.04798409
• SMILES: c1(cc(ccc1OCCCNCCO)Cl)Cl
• Canonical SMILES: OCCNCCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H15Cl2NO2/c12-9-2-3-11(10(13)8-9)16-7-1-4-14-5-6-15/h2-3,8,14-15H,1,4-7H2
• InChIKey: CDESATOGHIWSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,4-dichlorophenoxy)propyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[3-(2,4-dichlorophenoxy)propyl]amino}ethanol
• Synonyms: 2-{[3-(2,4-dichlorophenoxy)propyl]amino}ethanol

Database IDs

• CAS Number: 418775-76-5
• MDL Number: MFCD02916533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1545879
• LogD (pH = 7.4): -0.121520944
• Log P: 2.0291183
• Molar Refractivity: 66.0129 cm^3
• Polarizability: 26.151518 Å^3
• Polar Surface Area: 41.49 Å^2