2-[4-(aminomethyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 258747
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1(C(=O)COc2ccc(cc2)CN)CCOCC1
• Canonical SMILES: NCc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C13H18N2O3/c14-9-11-1-3-12(4-2-11)18-10-13(16)15-5-7-17-8-6-15/h1-4H,5-10,14H2
• InChIKey: GIRJOUXAJUCYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(aminomethyl)phenoxy]-1-(morpholin-4-yl)ethanone
• Synonyms: 2-[4-(aminomethyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09045404
• PubChem SID: 164314657
• PubChem CID: 16773071

CALCULATED PROPERTIES

• Acid pKa: 16.544203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.14666
• LogD (pH = 7.4): -2.2074442
• Log P: -0.15876465
• Molar Refractivity: 67.7693 cm^3
• Polarizability: 26.598776 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.324

Product Information

• Purity: 95%