2,5-dimethoxy-N-[2-(4-methylphenoxy)butyl]aniline

• ChemBase ID: 28971
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c1(NCC(Oc2ccc(cc2)C)CC)cc(ccc1OC)OC
• Canonical SMILES: CCC(Oc1ccc(cc1)C)CNc1cc(OC)ccc1OC
• InChI: InChI=1S/C19H25NO3/c1-5-15(23-16-8-6-14(2)7-9-16)13-20-18-12-17(21-3)10-11-19(18)22-4/h6-12,15,20H,5,13H2,1-4H3
• InChIKey: VKDHWOYYHRKIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-N-[2-(4-methylphenoxy)butyl]aniline
• IUPAC Traditional name: 2,5-dimethoxy-N-[2-(4-methylphenoxy)butyl]aniline
• Synonyms: 2,5-Dimethoxy-N-[2-(4-methylphenoxy)butyl]aniline

Database IDs

• MDL Number: MFCD10687633
• PubChem SID: 160992278
• PubChem CID: 46736189

CALCULATED PROPERTIES

• Acid pKa: 18.063612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2123666
• LogD (pH = 7.4): 4.2270594
• Log P: 4.2272496
• Molar Refractivity: 93.7144 cm^3
• Polarizability: 35.908237 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false