N-[2-(4-chlorophenyl)ethyl]-4-(3-phenylpropoxy)aniline

• ChemBase ID: 29513
• Molecular Formular: C23H24ClNO
• Molecular Mass: 365.89576
• Monoisotopic Mass: 365.15464207
• SMILES: N(c1ccc(cc1)OCCCc1ccccc1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCNc1ccc(cc1)OCCCc1ccccc1
• InChI: InChI=1S/C23H24ClNO/c24-21-10-8-20(9-11-21)16-17-25-22-12-14-23(15-13-22)26-18-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15,25H,4,7,16-18H2
• InChIKey: QKKRYHUBAJQYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-4-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-4-(3-phenylpropoxy)aniline
• Synonyms: N-(4-Chlorophenethyl)-4-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688111
• PubChem SID: 160992820
• PubChem CID: 28308853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8278894
• LogD (pH = 7.4): 6.350059
• Log P: 6.3632345
• Molar Refractivity: 110.856 cm^3
• Polarizability: 42.272587 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