N-(2-amino-4-chlorophenyl)-3-[(4-methylpentan-2-yl)oxy]propanamide

• ChemBase ID: 237335
• Molecular Formular: C15H23ClN2O2
• Molecular Mass: 298.80832
• Monoisotopic Mass: 298.14480567
• SMILES: N(c1c(cc(cc1)Cl)N)C(=O)CCOC(CC(C)C)C
• Canonical SMILES: CC(CC(OCCC(=O)Nc1ccc(cc1N)Cl)C)C
• InChI: InChI=1S/C15H23ClN2O2/c1-10(2)8-11(3)20-7-6-15(19)18-14-5-4-12(16)9-13(14)17/h4-5,9-11H,6-8,17H2,1-3H3,(H,18,19)
• InChIKey: FORKMPPTBHJGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4-chlorophenyl)-3-[(4-methylpentan-2-yl)oxy]propanamide
• IUPAC Traditional name: N-(2-amino-4-chlorophenyl)-3-[(4-methylpentan-2-yl)oxy]propanamide
• Synonyms: N-(2-amino-4-chlorophenyl)-3-[(4-methylpentan-2-yl)oxy]propanamide

Database IDs

• MDL Number: MFCD09803365
• PubChem SID: 164293245
• PubChem CID: 20117662

CALCULATED PROPERTIES

• Acid pKa: 13.833333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0759192
• LogD (pH = 7.4): 3.0764523
• Log P: 3.0764592
• Molar Refractivity: 84.42 cm^3
• Polarizability: 31.802807 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.283

Product Information

• Purity: 95%