2-butoxy-N-[(4-phenylphenyl)methyl]aniline

• ChemBase ID: 29564
• Molecular Formular: C23H25NO
• Molecular Mass: 331.4507
• Monoisotopic Mass: 331.19361443
• SMILES: N(c1c(OCCCC)cccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCCCOc1ccccc1NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25NO/c1-2-3-17-25-23-12-8-7-11-22(23)24-18-19-13-15-21(16-14-19)20-9-5-4-6-10-20/h4-16,24H,2-3,17-18H2,1H3
• InChIKey: NIQMWUQLWQEGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-N-[(4-phenylphenyl)methyl]aniline
• IUPAC Traditional name: 2-butoxy-N-[(4-phenylphenyl)methyl]aniline
• Synonyms: N-([1,1'-Biphenyl]-4-ylmethyl)-2-butoxyaniline

Database IDs

• MDL Number: MFCD10688159
• PubChem SID: 160992871
• PubChem CID: 28308910

CALCULATED PROPERTIES

• Acid pKa: 19.019411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.960216
• LogD (pH = 7.4): 5.983643
• Log P: 5.98395
• Molar Refractivity: 106.3374 cm^3
• Polarizability: 42.059887 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false