N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}-2-(propan-2-yl)aniline

• ChemBase ID: 29433
• Molecular Formular: C21H29NO
• Molecular Mass: 311.46106
• Monoisotopic Mass: 311.22491455
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCNc1c(C(C)C)cccc1
• Canonical SMILES: Cc1ccc(c(c1)OCCNc1ccccc1C(C)C)C(C)C
• InChI: InChI=1S/C21H29NO/c1-15(2)18-8-6-7-9-20(18)22-12-13-23-21-14-17(5)10-11-19(21)16(3)4/h6-11,14-16,22H,12-13H2,1-5H3
• InChIKey: BWXSXLIPAUPECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688034
• PubChem SID: 160992740
• PubChem CID: 28308752

CALCULATED PROPERTIES

• Molar Refractivity: 100.2268 cm^3
• Polarizability: 38.140804 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0817814
• LogD (pH = 7.4): 6.093364
• Log P: 6.093513

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false