N-[2-(4-chlorophenyl)ethyl]-4-propoxyaniline

• ChemBase ID: 29314
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: N(c1ccc(cc1)OCCC)CCc1ccc(Cl)cc1
• Canonical SMILES: CCCOc1ccc(cc1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClNO/c1-2-13-20-17-9-7-16(8-10-17)19-12-11-14-3-5-15(18)6-4-14/h3-10,19H,2,11-13H2,1H3
• InChIKey: CYFMFNSPWCFWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687919
• PubChem SID: 160992621
• PubChem CID: 28308615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.249449
• LogD (pH = 7.4): 4.7716837
• Log P: 4.784862
• Molar Refractivity: 86.16 cm^3
• Polarizability: 32.731136 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false