4-(2-ethoxyethoxy)-N-[(3-ethoxyphenyl)methyl]aniline

• ChemBase ID: 29523
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: N(c1ccc(cc1)OCCOCC)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOCCOc1ccc(cc1)NCc1cccc(c1)OCC
• InChI: InChI=1S/C19H25NO3/c1-3-21-12-13-23-18-10-8-17(9-11-18)20-15-16-6-5-7-19(14-16)22-4-2/h5-11,14,20H,3-4,12-13,15H2,1-2H3
• InChIKey: VQIRNTDXGQZEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyethoxy)-N-[(3-ethoxyphenyl)methyl]aniline
• IUPAC Traditional name: 4-(2-ethoxyethoxy)-N-[(3-ethoxyphenyl)methyl]aniline
• Synonyms: N-(3-Ethoxybenzyl)-4-(2-ethoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688118
• PubChem SID: 160992830
• PubChem CID: 28308861

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4182613
• LogD (pH = 7.4): 3.5203245
• Log P: 3.521795
• Molar Refractivity: 94.3315 cm^3
• Polarizability: 35.99712 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false