2-[(dimethylamino)methyl]-4-(2-methylbutyl)phenol

• ChemBase ID: 43052
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(c(ccc(c1)CC(CC)C)O)CN(C)C
• Canonical SMILES: CCC(Cc1ccc(c(c1)CN(C)C)O)C
• InChI: InChI=1S/C14H23NO/c1-5-11(2)8-12-6-7-14(16)13(9-12)10-15(3)4/h6-7,9,11,16H,5,8,10H2,1-4H3
• InChIKey: SELKCQLXIPQGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-4-(2-methylbutyl)phenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4-(2-methylbutyl)phenol
• Synonyms: 2-[(dimethylamino)methyl]-4-(2-methylbutyl)benzenol; 2-[(Dimethylamino)methyl]-4-(2-methylbutyl)-benzenol

Database IDs

• MDL Number: MFCD11100202
• PubChem SID: 162047815
• PubChem CID: 43811187

CALCULATED PROPERTIES

• Acid pKa: 8.510211
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49416384
• LogD (pH = 7.4): 2.0110667
• Log P: 2.9617753
• Molar Refractivity: 69.9744 cm^3
• Polarizability: 27.142069 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108 °C @ 0.01 mmHg; 108°C/0.01mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%