N-[2-(4-tert-butylphenoxy)ethyl]-4-(2-methoxyethoxy)aniline

• ChemBase ID: 29393
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: C(c1ccc(cc1)OCCNc1ccc(cc1)OCCOC)(C)(C)C
• Canonical SMILES: COCCOc1ccc(cc1)NCCOc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H29NO3/c1-21(2,3)17-5-9-19(10-6-17)24-14-13-22-18-7-11-20(12-8-18)25-16-15-23-4/h5-12,22H,13-16H2,1-4H3
• InChIKey: NNEPHBXOYUGMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butylphenoxy)ethyl]-4-(2-methoxyethoxy)aniline
• IUPAC Traditional name: N-[2-(4-tert-butylphenoxy)ethyl]-4-(2-methoxyethoxy)aniline
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]ethyl}-4-(2-methoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10687997
• PubChem SID: 160992700
• PubChem CID: 28308709

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.26375
• LogD (pH = 7.4): 4.4279284
• Log P: 4.430483
• Molar Refractivity: 102.9766 cm^3
• Polarizability: 39.608604 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false