2,6-bis[(dimethylamino)methyl]-4-ethylphenol

• ChemBase ID: 43048
• Molecular Formular: C14H24N2O
• Molecular Mass: 236.35316
• Monoisotopic Mass: 236.1888634
• SMILES: c1(c(c(cc(c1)CC)CN(C)C)O)CN(C)C
• Canonical SMILES: CCc1cc(CN(C)C)c(c(c1)CN(C)C)O
• InChI: InChI=1S/C14H24N2O/c1-6-11-7-12(9-15(2)3)14(17)13(8-11)10-16(4)5/h7-8,17H,6,9-10H2,1-5H3
• InChIKey: NRFVYJJGFBUXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis[(dimethylamino)methyl]-4-ethylphenol
• IUPAC Traditional name: 2,6-bis[(dimethylamino)methyl]-4-ethylphenol
• Synonyms: 2,6-Bis[(dimethylamino)methyl]-4-ethylphenol; 2,6-Bis[(dimethylamino)methyl]-4-ethylbenzenol

Database IDs

• MDL Number: MFCD08443957
• PubChem SID: 162047811
• PubChem CID: 18526077

CALCULATED PROPERTIES

• Acid pKa: 7.4344673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7079237
• LogD (pH = 7.4): -0.7016882
• Log P: 0.9323981
• Molar Refractivity: 74.7665 cm^3
• Polarizability: 28.658232 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%