2-(3-aminophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 256938
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)COc2cc(N)ccc2)CCCC1
• Canonical SMILES: Nc1cccc(c1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C12H16N2O2/c13-10-4-3-5-11(8-10)16-9-12(15)14-6-1-2-7-14/h3-5,8H,1-2,6-7,9,13H2
• InChIKey: UIQIQMDWGKDTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-aminophenoxy)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 3-(2-oxo-2-pyrrolidin-1-ylethoxy)aniline

Database IDs

• MDL Number: MFCD09049724
• PubChem SID: 164312848
• PubChem CID: 16777273

CALCULATED PROPERTIES

• Acid pKa: 16.586649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49946806
• LogD (pH = 7.4): 0.51069385
• Log P: 0.51083887
• Molar Refractivity: 62.4628 cm^3
• Polarizability: 23.677464 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.55

Product Information

• Purity: 95%