N-{2-[(3-hydroxyphenyl)(methyl)amino]ethyl}acetamide

• ChemBase ID: 171072
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(cccc(c1)N(C)CCNC(=O)C)O
• Canonical SMILES: CC(=O)NCCN(c1cccc(c1)O)C
• InChI: InChI=1S/C11H16N2O2/c1-9(14)12-6-7-13(2)10-4-3-5-11(15)8-10/h3-5,8,15H,6-7H2,1-2H3,(H,12,14)
• InChIKey: CQVMWYVRMFGKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-hydroxyphenyl)(methyl)amino]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(3-hydroxyphenyl)(methyl)amino]ethyl}acetamide
• Synonyms: N-[2-[(3-Hydroxyphenyl)methylamino]ethyl]-acetamide

Database IDs

• CAS Number: 203580-73-8
• PubChem SID: 164226982
• PubChem CID: 71749250

CALCULATED PROPERTIES

• Acid pKa: 9.775461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79506224
• LogD (pH = 7.4): 0.79771173
• Log P: 0.79958713
• Molar Refractivity: 59.8611 cm^3
• Polarizability: 22.490986 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - H949285

Used in the preparation of homobifunctional rhodamine for labeling proteins.

REFERENCES

• Corrie, J. et al.; Bioconjugate Chem. 9, 160 (1998)