N-[2-(4-methylphenoxy)ethyl]-3-(2-methylpropoxy)aniline

• ChemBase ID: 29422
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1c(OCC(C)C)cccc1NCCOc1ccc(cc1)C
• Canonical SMILES: CC(COc1cccc(c1)NCCOc1ccc(cc1)C)C
• InChI: InChI=1S/C19H25NO2/c1-15(2)14-22-19-6-4-5-17(13-19)20-11-12-21-18-9-7-16(3)8-10-18/h4-10,13,15,20H,11-12,14H2,1-3H3
• InChIKey: HXHIQQZQRDETIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methylphenoxy)ethyl]-3-(2-methylpropoxy)aniline
• IUPAC Traditional name: N-[2-(4-methylphenoxy)ethyl]-3-(2-methylpropoxy)aniline
• Synonyms: 3-Isobutoxy-N-[2-(4-methylphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10688023
• PubChem SID: 160992729
• PubChem CID: 28308737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6831803
• LogD (pH = 7.4): 4.6900387
• Log P: 4.690127
• Molar Refractivity: 92.0526 cm^3
• Polarizability: 35.250614 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false