N-(2-phenylethyl)-2-(3-phenylpropoxy)aniline

• ChemBase ID: 29543
• Molecular Formular: C23H25NO
• Molecular Mass: 331.4507
• Monoisotopic Mass: 331.19361443
• SMILES: c1(c(OCCCc2ccccc2)cccc1)NCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCOc1ccccc1NCCc1ccccc1
• InChI: InChI=1S/C23H25NO/c1-3-10-20(11-4-1)14-9-19-25-23-16-8-7-15-22(23)24-18-17-21-12-5-2-6-13-21/h1-8,10-13,15-16,24H,9,14,17-19H2
• InChIKey: VIPABZHIOTYRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-2-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-(2-phenylethyl)-2-(3-phenylpropoxy)aniline
• Synonyms: N-Phenethyl-2-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688138
• PubChem SID: 160992850
• PubChem CID: 28308884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.584972
• LogD (pH = 7.4): 5.7564964
• Log P: 5.75919
• Molar Refractivity: 106.0512 cm^3
• Polarizability: 40.476 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false