2-[(dimethylamino)methyl]-4-ethylphenol

• ChemBase ID: 43181
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(c(ccc(c1)CC)O)CN(C)C
• Canonical SMILES: CCc1ccc(c(c1)CN(C)C)O
• InChI: InChI=1S/C11H17NO/c1-4-9-5-6-11(13)10(7-9)8-12(2)3/h5-7,13H,4,8H2,1-3H3
• InChIKey: FSBZQLGCTYKSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-4-ethylphenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4-ethylphenol
• Synonyms: 2-[(Dimethylamino)methyl]-4-ethylbenzenol

Database IDs

• CAS Number: 55955-99-2
• MDL Number: MFCD01734031
• PubChem SID: 162047944
• PubChem CID: 41672

CALCULATED PROPERTIES

• Acid pKa: 8.529727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6853102
• LogD (pH = 7.4): 0.82877296
• Log P: 1.7945327
• Molar Refractivity: 56.2238 cm^3
• Polarizability: 21.603624 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 - 85 °C @ 0.01 mm Hg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%