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

• ChemBase ID: 286245
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: N1(C(=O)COc2ccc(cc2)CN)CCOCC1.Cl
• Canonical SMILES: NCc1ccc(cc1)OCC(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/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;1H
• InChIKey: SVVNCWRFNRZYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602749
• PubChem SID: 180671776
• PubChem CID: 73994833

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

• Hydrophobicity(logP): 0.324

Product Information

• Purity: 95%