N-[(2-butoxyphenyl)methyl]-2,5-dimethoxyaniline

• ChemBase ID: 28972
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c1(NCc2c(OCCCC)cccc2)cc(ccc1OC)OC
• Canonical SMILES: CCCCOc1ccccc1CNc1cc(OC)ccc1OC
• InChI: InChI=1S/C19H25NO3/c1-4-5-12-23-18-9-7-6-8-15(18)14-20-17-13-16(21-2)10-11-19(17)22-3/h6-11,13,20H,4-5,12,14H2,1-3H3
• InChIKey: JMRZDAOPGTUORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-butoxyphenyl)methyl]-2,5-dimethoxyaniline
• IUPAC Traditional name: N-[(2-butoxyphenyl)methyl]-2,5-dimethoxyaniline
• Synonyms: N-(2-Butoxybenzyl)-2,5-dimethoxyaniline

Database IDs

• MDL Number: MFCD10687634
• PubChem SID: 160992279
• PubChem CID: 28308133

CALCULATED PROPERTIES

• Acid pKa: 17.903034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0151324
• LogD (pH = 7.4): 4.021303
• Log P: 4.0213823
• Molar Refractivity: 94.1276 cm^3
• Polarizability: 35.982365 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false