N-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropoxy)aniline

• ChemBase ID: 29294
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: O(c1ccc(NCCc2ccc(cc2)OC)cc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCNc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C19H25NO2/c1-15(2)14-22-19-10-6-17(7-11-19)20-13-12-16-4-8-18(21-3)9-5-16/h4-11,15,20H,12-14H2,1-3H3
• InChIKey: OYXZBEPRXWTQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687900
• PubChem SID: 160992601
• PubChem CID: 28308594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8535311
• LogD (pH = 7.4): 4.374975
• Log P: 4.3881187
• Molar Refractivity: 92.29 cm^3
• Polarizability: 35.247856 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