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

• ChemBase ID: 43183
• Molecular Formular: C17H30N2O
• Molecular Mass: 278.4329
• Monoisotopic Mass: 278.23581359
• SMILES: c1(c(c(cc(c1)C(CCC)C)CN(C)C)O)CN(C)C
• Canonical SMILES: CCCC(c1cc(CN(C)C)c(c(c1)CN(C)C)O)C
• InChI: InChI=1S/C17H30N2O/c1-7-8-13(2)14-9-15(11-18(3)4)17(20)16(10-14)12-19(5)6/h9-10,13,20H,7-8,11-12H2,1-6H3
• InChIKey: AXCAGFCIWIIIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis[(dimethylamino)methyl]-4-(pentan-2-yl)phenol
• IUPAC Traditional name: 2,6-bis[(dimethylamino)methyl]-4-(pentan-2-yl)phenol
• Synonyms: 2,6-Bis[(dimethylamino)methyl]-4-pent-2-ylphenol; 2,6-Bis[(dimethylamino)methyl]-4-(1-methylbutyl)benzenol

Database IDs

• MDL Number: MFCD08443975
• PubChem SID: 162047946
• PubChem CID: 18526087

CALCULATED PROPERTIES

• Acid pKa: 7.3863974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.49936
• LogD (pH = 7.4): 0.502903
• Log P: 2.105837
• Molar Refractivity: 88.5171 cm^3
• Polarizability: 34.195877 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• 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%