2-[2-(1-aminopropyl)phenoxy]-N-methylacetamide

• ChemBase ID: 260353
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: c1(c(OCC(=O)NC)cccc1)C(N)CC
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NC)N
• InChI: InChI=1S/C12H18N2O2/c1-3-10(13)9-6-4-5-7-11(9)16-8-12(15)14-2/h4-7,10H,3,8,13H2,1-2H3,(H,14,15)
• InChIKey: KEJOEEOJHLKCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-aminopropyl)phenoxy]-N-methylacetamide
• IUPAC Traditional name: 2-[2-(1-aminopropyl)phenoxy]-N-methylacetamide
• Synonyms: 2-[2-(1-aminopropyl)phenoxy]-N-methylacetamide

Database IDs

• MDL Number: MFCD09815360
• PubChem SID: 164316263
• PubChem CID: 20116617

CALCULATED PROPERTIES

• Acid pKa: 15.425585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1801324
• LogD (pH = 7.4): -1.0438976
• Log P: 0.77515715
• Molar Refractivity: 62.7409 cm^3
• Polarizability: 24.782051 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.612

Product Information

• Purity: 95%