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

• ChemBase ID: 28950
• Molecular Formular: C29H53NO
• Molecular Mass: 431.73722
• Monoisotopic Mass: 431.41271532
• SMILES: c1(c(C(CC)C)cccc1)OC(CNCCCCCCCCCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCCCCCCCNCC(Oc1ccccc1C(CC)C)C
• InChI: InChI=1S/C29H53NO/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-24-30-25-27(4)31-29-23-20-19-22-28(29)26(3)6-2/h19-20,22-23,26-27,30H,5-18,21,24-25H2,1-4H3
• InChIKey: XWWTVMGSPSROHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687620
• PubChem SID: 160992257
• PubChem CID: 46736183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.002688
• LogD (pH = 7.4): 7.780385
• Log P: 10.216047
• Molar Refractivity: 137.5418 cm^3
• Polarizability: 54.92367 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false