3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide

• ChemBase ID: 286108
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1(NC(=O)CCN)c(cc(c(c1)C)Cl)OC
• Canonical SMILES: NCCC(=O)Nc1cc(C)c(cc1OC)Cl
• InChI: InChI=1S/C11H15ClN2O2/c1-7-5-9(14-11(15)3-4-13)10(16-2)6-8(7)12/h5-6H,3-4,13H2,1-2H3,(H,14,15)
• InChIKey: XGAWIKZSQKNGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
• IUPAC Traditional name: 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
• Synonyms: 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD09726296
• PubChem SID: 180671639
• PubChem CID: 22692110

CALCULATED PROPERTIES

• Acid pKa: 12.432852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4503876
• LogD (pH = 7.4): -0.22754773
• Log P: 1.4836339
• Molar Refractivity: 65.2893 cm^3
• Polarizability: 24.747452 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%