2-[(dimethylamino)methyl]-4,6-dimethylphenol

• ChemBase ID: 43184
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(c(c(cc(c1)C)C)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(C)cc(c1O)C)C
• InChI: InChI=1S/C11H17NO/c1-8-5-9(2)11(13)10(6-8)7-12(3)4/h5-6,13H,7H2,1-4H3
• InChIKey: BRGAQKOCAMGRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-4,6-dimethylphenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4,6-dimethylphenol
• Synonyms: 2,4-Dimethyl-6-[(dimethylamino)methyl]phenol; 2-[(Dimethylamino)methyl]-4,6-dimethylbenzenol

Database IDs

• CAS Number: 52777-93-2
• MDL Number: MFCD08443976
• PubChem SID: 162047947
• PubChem CID: 231475

CALCULATED PROPERTIES

• Acid pKa: 8.834299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6579982
• LogD (pH = 7.4): 0.81202394
• Log P: 1.992841
• Molar Refractivity: 56.664 cm^3
• Polarizability: 21.525686 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• 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%