N-{[4-(butan-2-yloxy)phenyl]methyl}-4-(2-ethoxyethoxy)aniline

• ChemBase ID: 29527
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: N(c1ccc(cc1)OCCOCC)Cc1ccc(OC(CC)C)cc1
• Canonical SMILES: CCOCCOc1ccc(cc1)NCc1ccc(cc1)OC(CC)C
• InChI: InChI=1S/C21H29NO3/c1-4-17(3)25-21-10-6-18(7-11-21)16-22-19-8-12-20(13-9-19)24-15-14-23-5-2/h6-13,17,22H,4-5,14-16H2,1-3H3
• InChIKey: GNNFVVWQMFYUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(butan-2-yloxy)phenyl]methyl}-4-(2-ethoxyethoxy)aniline
• IUPAC Traditional name: 4-(2-ethoxyethoxy)-N-{[4-(sec-butoxy)phenyl]methyl}aniline
• Synonyms: N-[4-(sec-Butoxy)benzyl]-4-(2-ethoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688122
• PubChem SID: 160992834
• PubChem CID: 46736316

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3566527
• LogD (pH = 7.4): 4.4594107
• Log P: 4.460892
• Molar Refractivity: 103.2743 cm^3
• Polarizability: 39.684948 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false