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

• ChemBase ID: 29544
• Molecular Formular: C27H33NO2
• Molecular Mass: 403.55642
• Monoisotopic Mass: 403.2511293
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCNc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: Cc1ccc(c(c1)OCCNc1ccccc1OCCCc1ccccc1)C(C)C
• InChI: InChI=1S/C27H33NO2/c1-21(2)24-16-15-22(3)20-27(24)30-19-17-28-25-13-7-8-14-26(25)29-18-9-12-23-10-5-4-6-11-23/h4-8,10-11,13-16,20-21,28H,9,12,17-19H2,1-3H3
• InChIKey: KLTAHZCMCOMQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688139
• PubChem SID: 160992851
• PubChem CID: 28308885

CALCULATED PROPERTIES

• Acid pKa: 19.221933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.108383
• LogD (pH = 7.4): 7.1480064
• Log P: 7.1485357
• Molar Refractivity: 126.4678 cm^3
• Polarizability: 48.41387 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false