4-(butan-2-yloxy)-N-[(4-butoxyphenyl)methyl]aniline

• ChemBase ID: 28734
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: N(c1ccc(OC(CC)C)cc1)Cc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)CNc1ccc(cc1)OC(CC)C
• InChI: InChI=1S/C21H29NO2/c1-4-6-15-23-20-11-7-18(8-12-20)16-22-19-9-13-21(14-10-19)24-17(3)5-2/h7-14,17,22H,4-6,15-16H2,1-3H3
• InChIKey: SPLACWBQIXKYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yloxy)-N-[(4-butoxyphenyl)methyl]aniline
• IUPAC Traditional name: N-[(4-butoxyphenyl)methyl]-4-(sec-butoxy)aniline
• Synonyms: 4-(sec-Butoxy)-N-(4-butoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687453
• PubChem SID: 160992041
• PubChem CID: 46736112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3711553
• LogD (pH = 7.4): 5.473484
• Log P: 5.474959
• Molar Refractivity: 101.3558 cm^3
• Polarizability: 39.015476 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false