2,6-dimethyl-N-{2-[4-(propan-2-yl)phenoxy]ethyl}aniline

• ChemBase ID: 29176
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: c1(c(cccc1C)C)NCCOc1ccc(cc1)C(C)C
• Canonical SMILES: Cc1cccc(c1NCCOc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C19H25NO/c1-14(2)17-8-10-18(11-9-17)21-13-12-20-19-15(3)6-5-7-16(19)4/h5-11,14,20H,12-13H2,1-4H3
• InChIKey: JHEZWDQPCLIKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-{2-[4-(propan-2-yl)phenoxy]ethyl}aniline
• IUPAC Traditional name: N-[2-(4-isopropylphenoxy)ethyl]-2,6-dimethylaniline
• Synonyms: N-[2-(4-Isopropylphenoxy)ethyl]-2,6-dimethylaniline

Database IDs

• MDL Number: MFCD10687800
• PubChem SID: 160992483
• PubChem CID: 28308439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3470955
• LogD (pH = 7.4): 5.3617353
• Log P: 5.3619256
• Molar Refractivity: 91.0772 cm^3
• Polarizability: 34.447845 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