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

• ChemBase ID: 28700
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(OC(C)C)c(NCCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNc1ccccc1OC(C)C
• InChI: InChI=1S/C18H23NO2/c1-14(2)21-18-7-5-4-6-17(18)19-13-12-15-8-10-16(20-3)11-9-15/h4-11,14,19H,12-13H2,1-3H3
• InChIKey: MGKDNKOFLLGOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687419
• PubChem SID: 160992007
• PubChem CID: 28307782

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.748194
• LogD (pH = 7.4): 3.914602
• Log P: 3.9171987
• Molar Refractivity: 87.7132 cm^3
• Polarizability: 33.40454 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false