{2-[2-(butan-2-yl)phenoxy]butyl}(hexadecyl)amine

• ChemBase ID: 28964
• Molecular Formular: C30H55NO
• Molecular Mass: 445.7638
• Monoisotopic Mass: 445.42836539
• SMILES: c1(c(C(CC)C)cccc1)OC(CNCCCCCCCCCCCCCCCC)CC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCC(Oc1ccccc1C(CC)C)CC
• InChI: InChI=1S/C30H55NO/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-25-31-26-28(7-3)32-30-24-21-20-23-29(30)27(4)6-2/h20-21,23-24,27-28,31H,5-19,22,25-26H2,1-4H3
• InChIKey: CLIFPJYOATWUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(butan-2-yl)phenoxy]butyl}(hexadecyl)amine
• IUPAC Traditional name: hexadecyl({2-[2-(sec-butyl)phenoxy]butyl})amine
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]butyl}-1-hexadecanamine

Database IDs

• MDL Number: MFCD10687628
• PubChem SID: 160992271
• PubChem CID: 46736187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.5236154
• LogD (pH = 7.4): 8.28141
• Log P: 10.738569
• Molar Refractivity: 142.0658 cm^3
• Polarizability: 56.770573 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false