3-methyl-N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}aniline

• ChemBase ID: 29105
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCNc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NCCOc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C19H25NO/c1-14(2)18-9-8-16(4)13-19(18)21-11-10-20-17-7-5-6-15(3)12-17/h5-9,12-14,20H,10-11H2,1-4H3
• InChIKey: TYINNIMXCDNOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}aniline
• IUPAC Traditional name: N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-3-methylaniline
• Synonyms: N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-3-methylaniline

Database IDs

• MDL Number: MFCD10687739
• PubChem SID: 160992412
• PubChem CID: 28308353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.337334
• LogD (pH = 7.4): 5.361607
• Log P: 5.3619256
• Molar Refractivity: 91.0772 cm^3
• Polarizability: 34.449165 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