2-[2-(1-aminopropyl)phenoxy]-N,N-dimethylacetamide

• ChemBase ID: 260509
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(N(C)C)COc1c(C(N)CC)cccc1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N(C)C)N
• InChI: InChI=1S/C13H20N2O2/c1-4-11(14)10-7-5-6-8-12(10)17-9-13(16)15(2)3/h5-8,11H,4,9,14H2,1-3H3
• InChIKey: MUYZGWJXMVGEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737469
• PubChem SID: 164316419
• PubChem CID: 16790692

CALCULATED PROPERTIES

• Acid pKa: 16.6485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9564557
• LogD (pH = 7.4): -0.82021856
• Log P: 0.99883324
• Molar Refractivity: 67.6376 cm^3
• Polarizability: 26.623999 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.042

Product Information

• Purity: 95%