4-(3-methylbutoxy)-N-{[4-(pentyloxy)phenyl]methyl}aniline

• ChemBase ID: 29336
• Molecular Formular: C23H33NO2
• Molecular Mass: 355.51362
• Monoisotopic Mass: 355.2511293
• SMILES: N(c1ccc(cc1)OCCC(C)C)Cc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)CNc1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C23H33NO2/c1-4-5-6-16-25-22-11-7-20(8-12-22)18-24-21-9-13-23(14-10-21)26-17-15-19(2)3/h7-14,19,24H,4-6,15-18H2,1-3H3
• InChIKey: BHQXTVHCQIDMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutoxy)-N-{[4-(pentyloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 4-(3-methylbutoxy)-N-{[4-(pentyloxy)phenyl]methyl}aniline
• Synonyms: 4-(Isopentyloxy)-N-[4-(pentyloxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687941
• PubChem SID: 160992643
• PubChem CID: 28308644

CALCULATED PROPERTIES

• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1281285
• LogD (pH = 7.4): 6.2330236
• Log P: 6.2345405
• Molar Refractivity: 110.6876 cm^3
• Polarizability: 42.707493 Å^3
• Polar Surface Area: 30.49 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false