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

• ChemBase ID: 29483
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCNc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)NCCOc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C20H27NO2/c1-5-22-18-8-6-7-17(14-18)21-11-12-23-20-13-16(4)9-10-19(20)15(2)3/h6-10,13-15,21H,5,11-12H2,1-4H3
• InChIKey: LSBMQPGKCAFVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}aniline
• IUPAC Traditional name: 3-ethoxy-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]aniline
• Synonyms: 3-Ethoxy-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-aniline

Database IDs

• MDL Number: MFCD10688083
• PubChem SID: 160992790
• PubChem CID: 28308815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0406814
• LogD (pH = 7.4): 5.0475526
• Log P: 5.047641
• Molar Refractivity: 97.2478 cm^3
• Polarizability: 37.01643 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false