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

• ChemBase ID: 29286
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: N(c1ccc(cc1)OCCCC)Cc1ccc(cc1)OCCC(C)C
• Canonical SMILES: CCCCOc1ccc(cc1)NCc1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C22H31NO2/c1-4-5-15-24-22-12-8-20(9-13-22)23-17-19-6-10-21(11-7-19)25-16-14-18(2)3/h6-13,18,23H,4-5,14-17H2,1-3H3
• InChIKey: MEMGNVHPVPBTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687892
• PubChem SID: 160992593
• PubChem CID: 28308584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6835504
• LogD (pH = 7.4): 5.788455
• Log P: 5.789972
• Molar Refractivity: 106.0866 cm^3
• Polarizability: 40.861515 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false