N-[2-(4-methoxyphenoxy)ethyl]-4-(propan-2-yloxy)aniline

• ChemBase ID: 29378
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: O(c1ccc(NCCOc2ccc(cc2)OC)cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)OCCNc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C18H23NO3/c1-14(2)22-18-6-4-15(5-7-18)19-12-13-21-17-10-8-16(20-3)9-11-17/h4-11,14,19H,12-13H2,1-3H3
• InChIKey: MLXXYLQJRTZNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenoxy)ethyl]-4-(propan-2-yloxy)aniline
• IUPAC Traditional name: 4-isopropoxy-N-[2-(4-methoxyphenoxy)ethyl]aniline
• Synonyms: 4-Isopropoxy-N-[2-(4-methoxyphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10687983
• PubChem SID: 160992685
• PubChem CID: 28308693

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.38166
• LogD (pH = 7.4): 3.5455644
• Log P: 3.548114
• Molar Refractivity: 88.8978 cm^3
• Polarizability: 34.14078 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false