(butan-2-yl)({2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl})amine

• ChemBase ID: 29619
• Molecular Formular: C16H27NO
• Molecular Mass: 249.39168
• Monoisotopic Mass: 249.20926449
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCNC(CC)C
• Canonical SMILES: CCC(NCCOc1cc(C)ccc1C(C)C)C
• InChI: InChI=1S/C16H27NO/c1-6-14(5)17-9-10-18-16-11-13(4)7-8-15(16)12(2)3/h7-8,11-12,14,17H,6,9-10H2,1-5H3
• InChIKey: DGKPURJLTQZGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)({2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl})amine
• IUPAC Traditional name: [2-(2-isopropyl-5-methylphenoxy)ethyl](sec-butyl)amine
• Synonyms: N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-butanamine

Database IDs

• MDL Number: MFCD10688208
• PubChem SID: 160992926
• PubChem CID: 46736332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2973027
• LogD (pH = 7.4): 2.1332479
• Log P: 4.505507
• Molar Refractivity: 78.169 cm^3
• Polarizability: 30.834846 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false