2-[2-(1-aminopropyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 260510
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(N1CCCC1)COc1c(C(N)CC)cccc1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1CCCC1)N
• InChI: InChI=1S/C15H22N2O2/c1-2-13(16)12-7-3-4-8-14(12)19-11-15(18)17-9-5-6-10-17/h3-4,7-8,13H,2,5-6,9-11,16H2,1H3
• InChIKey: XSHNCPFJHROPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-aminopropyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-(1-aminopropyl)phenoxy]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-[2-(1-aminopropyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09729346
• PubChem SID: 164316420
• PubChem CID: 16782644

CALCULATED PROPERTIES

• Acid pKa: 16.58618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5506582
• LogD (pH = 7.4): -0.41442093
• Log P: 1.4046307
• Molar Refractivity: 75.1786 cm^3
• Polarizability: 29.578901 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.397

Product Information

• Purity: 95%