3-(4-amino-2-chlorophenoxy)-N,N-dimethylpropanamide

• ChemBase ID: 266184
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(N(C)C)CCOc1c(cc(N)cc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCCC(=O)N(C)C
• InChI: InChI=1S/C11H15ClN2O2/c1-14(2)11(15)5-6-16-10-4-3-8(13)7-9(10)12/h3-4,7H,5-6,13H2,1-2H3
• InChIKey: IAIBRLYLERAELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-2-chlorophenoxy)-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-(4-amino-2-chlorophenoxy)-N,N-dimethylpropanamide
• Synonyms: 3-(4-amino-2-chlorophenoxy)-N,N-dimethylpropanamide

Database IDs

• MDL Number: MFCD12813231
• PubChem SID: 164322094
• PubChem CID: 47002615

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92306495
• LogD (pH = 7.4): 0.945801
• Log P: 0.94609886
• Molar Refractivity: 64.426 cm^3
• Polarizability: 24.48032 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.19

Product Information

• Purity: 95%