2,4-di-tert-butyl-6-{[(2-{[(3,5-di-tert-butyl-2-methylphenyl)methyl](methyl)amino}ethyl)(methyl)amino]methyl}phenol

• ChemBase ID: 42987
• Molecular Formular: C35H58N2O
• Molecular Mass: 522.84782
• Monoisotopic Mass: 522.45491449
• SMILES: c1(c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)CN(CCN(Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)C)C)C
• Canonical SMILES: CN(Cc1cc(cc(c1C)C(C)(C)C)C(C)(C)C)CCN(Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C)C
• InChI: InChI=1S/C35H58N2O/c1-24-25(18-27(32(2,3)4)20-29(24)34(8,9)10)22-36(14)16-17-37(15)23-26-19-28(33(5,6)7)21-30(31(26)38)35(11,12)13/h18-21,38H,16-17,22-23H2,1-15H3
• InChIKey: RCASTSOEBPOFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl-6-{[(2-{[(3,5-di-tert-butyl-2-methylphenyl)methyl](methyl)amino}ethyl)(methyl)amino]methyl}phenol
• IUPAC Traditional name: 2,4-di-tert-butyl-6-{[(2-{[(3,5-di-tert-butyl-2-methylphenyl)methyl](methyl)amino}ethyl)(methyl)amino]methyl}phenol
• Synonyms: 2,4-di(tert-butyl)-6-{[{2-[[3,5-di(tert-butyl)-2-methylbenzyl](methyl)amino]ethyl}(methyl)amino]methyl}benzenol; 2,4-Di(tert-butyl)-6-{[{2-[[3,5-di(tert-butyl)-2-m ethylbenzyl](methyl)amino]ethyl}(methyl)amino]meth

Database IDs

• CAS Number: 886362-16-9
• MDL Number: MFCD08056682
• PubChem SID: 162047750
• PubChem CID: 18526061

CALCULATED PROPERTIES

• Acid pKa: 9.9375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.441369
• LogD (pH = 7.4): 8.062346
• Log P: 9.368273
• Molar Refractivity: 168.9181 cm^3
• Polarizability: 65.66497 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%