N-[3-(2-chlorophenyl)propyl]-3-ethoxyaniline

• ChemBase ID: 29493
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c1c(NCCCc2c(Cl)cccc2)cccc1OCC
• Canonical SMILES: CCOc1cccc(c1)NCCCc1ccccc1Cl
• InChI: InChI=1S/C17H20ClNO/c1-2-20-16-10-5-9-15(13-16)19-12-6-8-14-7-3-4-11-17(14)18/h3-5,7,9-11,13,19H,2,6,8,12H2,1H3
• InChIKey: ZZBNPGLZYQNRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-chlorophenyl)propyl]-3-ethoxyaniline
• IUPAC Traditional name: N-[3-(2-chlorophenyl)propyl]-3-ethoxyaniline
• Synonyms: N-[3-(2-Chlorophenyl)propyl]-3-ethoxyaniline

Database IDs

• MDL Number: MFCD10688093
• PubChem SID: 160992800
• PubChem CID: 28308827

CALCULATED PROPERTIES

• Polarizability: 32.73599 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6493263
• LogD (pH = 7.4): 4.7061334
• Log P: 4.706908
• Molar Refractivity: 86.237 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false