2-[3-(aminomethyl)phenoxy]-N-ethylacetamide hydrochloride

• ChemBase ID: 286377
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(NCC)COc1cc(CN)ccc1.Cl
• Canonical SMILES: CCNC(=O)COc1cccc(c1)CN.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-2-13-11(14)8-15-10-5-3-4-9(6-10)7-12;/h3-6H,2,7-8,12H2,1H3,(H,13,14);1H
• InChIKey: PYFYIEGHKNYRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(aminomethyl)phenoxy]-N-ethylacetamide hydrochloride
• IUPAC Traditional name: 2-[3-(aminomethyl)phenoxy]-N-ethylacetamide hydrochloride
• Synonyms: 2-[3-(aminomethyl)phenoxy]-N-ethylacetamide hydrochloride

Database IDs

• MDL Number: MFCD21602797
• PubChem SID: 180671908
• PubChem CID: 73994864

CALCULATED PROPERTIES

• Acid pKa: 15.252223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7872024
• LogD (pH = 7.4): -1.790133
• Log P: 0.1928677
• Molar Refractivity: 58.5467 cm^3
• Polarizability: 22.941078 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.303

Product Information

• Purity: 95%