3-chloro-N-{[4-(hexyloxy)phenyl]methyl}-4-methoxyaniline

• ChemBase ID: 29233
• Molecular Formular: C20H26ClNO2
• Molecular Mass: 347.87894
• Monoisotopic Mass: 347.16520676
• SMILES: c1(cc(NCc2ccc(cc2)OCCCCCC)ccc1OC)Cl
• Canonical SMILES: CCCCCCOc1ccc(cc1)CNc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C20H26ClNO2/c1-3-4-5-6-13-24-18-10-7-16(8-11-18)15-22-17-9-12-20(23-2)19(21)14-17/h7-12,14,22H,3-6,13,15H2,1-2H3
• InChIKey: YPCTZBYHJCGYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{[4-(hexyloxy)phenyl]methyl}-4-methoxyaniline
• IUPAC Traditional name: 3-chloro-N-{[4-(hexyloxy)phenyl]methyl}-4-methoxyaniline
• Synonyms: 3-Chloro-N-[4-(hexyloxy)benzyl]-4-methoxyaniline

Database IDs

• MDL Number: MFCD10687851
• PubChem SID: 160992540
• PubChem CID: 28308510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6281767
• LogD (pH = 7.4): 5.671652
• Log P: 5.6722355
• Molar Refractivity: 101.6712 cm^3
• Polarizability: 39.02722 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false