3-ethoxy-N-{[4-(propan-2-yloxy)phenyl]methyl}aniline

• ChemBase ID: 29490
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: N(c1cc(OCC)ccc1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CCOc1cccc(c1)NCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C18H23NO2/c1-4-20-18-7-5-6-16(12-18)19-13-15-8-10-17(11-9-15)21-14(2)3/h5-12,14,19H,4,13H2,1-3H3
• InChIKey: DFNKTTNKLOYKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-{[4-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3-ethoxy-N-[(4-isopropoxyphenyl)methyl]aniline
• Synonyms: 3-Ethoxy-N-(4-isopropoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10688090
• PubChem SID: 160992797
• PubChem CID: 28308824

CALCULATED PROPERTIES

• Molar Refractivity: 87.7068 cm^3
• Polarizability: 33.47979 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9813046
• LogD (pH = 7.4): 3.9852943
• Log P: 3.9853454

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false