N-(2-aminoethyl)-2-(2,6-dichlorophenoxy)propanamide

• ChemBase ID: 160116
• Molecular Formular: C11H14Cl2N2O2
• Molecular Mass: 277.14706
• Monoisotopic Mass: 276.04323306
• SMILES: O(C(C)C(=O)NCCN)c1c(cccc1Cl)Cl
• Canonical SMILES: NCCNC(=O)C(Oc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C11H14Cl2N2O2/c1-7(11(16)15-6-5-14)17-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6,14H2,1H3,(H,15,16)
• InChIKey: IYGPXILYSHJRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-(2,6-dichlorophenoxy)propanamide
• IUPAC Traditional name: N-(2-aminoethyl)-2-(2,6-dichlorophenoxy)propanamide
• Synonyms: N-(2-Aminoethyl)-2-(2,6-dichlorophenoxy)propanamide

Database IDs

• CAS Number: 344443-16-9
• PubChem SID: 162254251
• PubChem CID: 13177851

CALCULATED PROPERTIES

• Acid pKa: 13.365396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2515204
• LogD (pH = 7.4): -0.05740691
• Log P: 1.6901611
• Molar Refractivity: 67.378 cm^3
• Polarizability: 26.793913 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Dark-Red Oil

DETAILS

Toronto Research Chemicals - A608935

Lofexidine intermediate.