N-[2-(2-tert-butylphenoxy)ethyl]-3-methoxyaniline

• ChemBase ID: 29027
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1(C(C)(C)C)c(OCCNc2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)NCCOc1ccccc1C(C)(C)C
• InChI: InChI=1S/C19H25NO2/c1-19(2,3)17-10-5-6-11-18(17)22-13-12-20-15-8-7-9-16(14-15)21-4/h5-11,14,20H,12-13H2,1-4H3
• InChIKey: NFLPMMMKTOELEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-tert-butylphenoxy)ethyl]-3-methoxyaniline
• IUPAC Traditional name: N-[2-(2-tert-butylphenoxy)ethyl]-3-methoxyaniline
• Synonyms: N-{2-[2-(tert-Butyl)phenoxy]ethyl}-3-methoxyaniline

Database IDs

• MDL Number: MFCD10687676
• PubChem SID: 160992334
• PubChem CID: 28308224

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.47042
• LogD (pH = 7.4): 4.4773693
• Log P: 4.4774585
• Molar Refractivity: 91.9331 cm^3
• Polarizability: 35.249866 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