1-(3,4-dichlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol

• ChemBase ID: 126987
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: Clc1ccc(cc1Cl)C(O)CNC(C)C
• Canonical SMILES: CC(NCC(c1ccc(c(c1)Cl)Cl)O)C
• InChI: InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3
• InChIKey: VKMGSWIFEHZQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol
• IUPAC Systematic name: 1-(3,4-Dichlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: dichloroisoprenaline
• Synonyms: 1-(3,4-Dichlorophenyl)-2-(isopropylamino)ethanol; Dichlorisoproterenol; Dichloroisoprenaline

Database IDs

• CAS Number: 59-61-0
• PubChem SID: 162221310
• PubChem CID: 5806
• CHEBI ID: 144234
• CHEMBL: 30816
• Chemspider ID: 5601
• KEGG ID: C11772
• MeSH Name: Dichloroisoproterenol
• Wikipedia Title: Dichloroisoprenaline

CALCULATED PROPERTIES

• Acid pKa: 14.007219
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.29023963
• LogD (pH = 7.4): 0.80456793
• Log P: 2.8827322
• Molar Refractivity: 64.0455 cm^3
• Polarizability: 25.449911 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true