4-[(dimethylamino)methyl]-2,6-bis(propan-2-yl)phenol

• ChemBase ID: 43199
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: c1(c(cc(cc1C(C)C)CN(C)C)C(C)C)O
• Canonical SMILES: CN(Cc1cc(C(C)C)c(c(c1)C(C)C)O)C
• InChI: InChI=1S/C15H25NO/c1-10(2)13-7-12(9-16(5)6)8-14(11(3)4)15(13)17/h7-8,10-11,17H,9H2,1-6H3
• InChIKey: DEYFSRVIHDNQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-2,6-bis(propan-2-yl)phenol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-2,6-diisopropylphenol
• Synonyms: 2,6-Diisopropyl-4-[(dimethylamino)methyl]phenol; 4-[(Dimethylamino)methyl]-2,6-diisopropylbenzenol

Database IDs

• CAS Number: 4918-95-0
• MDL Number: MFCD00514869
• PubChem SID: 162047962
• PubChem CID: 21025

CALCULATED PROPERTIES

• Acid pKa: 10.475493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9447699
• LogD (pH = 7.4): 2.575099
• Log P: 3.9380057
• Molar Refractivity: 74.9632 cm^3
• Polarizability: 28.908424 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

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

Product Information

• Purity: >95%