N-[(4-butoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline

• ChemBase ID: 29546
• Molecular Formular: C26H31NO2
• Molecular Mass: 389.52984
• Monoisotopic Mass: 389.23547924
• SMILES: N(c1c(OCCCc2ccccc2)cccc1)Cc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)CNc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C26H31NO2/c1-2-3-19-28-24-17-15-23(16-18-24)21-27-25-13-7-8-14-26(25)29-20-9-12-22-10-5-4-6-11-22/h4-8,10-11,13-18,27H,2-3,9,12,19-21H2,1H3
• InChIKey: UKNQBNCSWDZCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-butoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-[(4-butoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
• Synonyms: N-(4-Butoxybenzyl)-2-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688141
• PubChem SID: 160992853
• PubChem CID: 28308887

CALCULATED PROPERTIES

• Acid pKa: 19.01914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.61303
• LogD (pH = 7.4): 6.63645
• Log P: 6.6367564
• Molar Refractivity: 121.633 cm^3
• Polarizability: 46.723583 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false