N-[3-(2-chlorophenyl)propyl]-3-(2-methoxyethoxy)aniline

• ChemBase ID: 28763
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: c1c(NCCCc2c(Cl)cccc2)cccc1OCCOC
• Canonical SMILES: COCCOc1cccc(c1)NCCCc1ccccc1Cl
• InChI: InChI=1S/C18H22ClNO2/c1-21-12-13-22-17-9-4-8-16(14-17)20-11-5-7-15-6-2-3-10-18(15)19/h2-4,6,8-10,14,20H,5,7,11-13H2,1H3
• InChIKey: SDCXRLWDMVLSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687481
• PubChem SID: 160992070
• PubChem CID: 28307890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2460346
• LogD (pH = 7.4): 4.302357
• Log P: 4.303125
• Molar Refractivity: 92.5319 cm^3
• Polarizability: 35.263695 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false