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

• ChemBase ID: 29645
• Molecular Formular: C21H28ClNO
• Molecular Mass: 345.90612
• Monoisotopic Mass: 345.1859422
• SMILES: c1c(NCCc2ccc(Cl)cc2)cccc1OCCCCCCC
• Canonical SMILES: CCCCCCCOc1cccc(c1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClNO/c1-2-3-4-5-6-16-24-21-9-7-8-20(17-21)23-15-14-18-10-12-19(22)13-11-18/h7-13,17,23H,2-6,14-16H2,1H3
• InChIKey: DOWIUAOCUCCJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688234
• PubChem SID: 160992952
• PubChem CID: 46736343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.528753
• LogD (pH = 7.4): 6.5626864
• Log P: 6.5631366
• Molar Refractivity: 104.564 cm^3
• Polarizability: 40.110455 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false