N-[2-(2-tert-butylphenoxy)ethyl]-4-methylaniline

• ChemBase ID: 28986
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: c1(C(C)(C)C)c(OCCNc2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)NCCOc1ccccc1C(C)(C)C
• InChI: InChI=1S/C19H25NO/c1-15-9-11-16(12-10-15)20-13-14-21-18-8-6-5-7-17(18)19(2,3)4/h5-12,20H,13-14H2,1-4H3
• InChIKey: ZNWQRLJCEZYWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687644
• PubChem SID: 160992293
• PubChem CID: 28308142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0983458
• LogD (pH = 7.4): 5.1478815
• Log P: 5.148551
• Molar Refractivity: 90.5111 cm^3
• Polarizability: 34.528164 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false