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

• ChemBase ID: 29445
• Molecular Formular: C19H24ClNO
• Molecular Mass: 317.85296
• Monoisotopic Mass: 317.15464207
• SMILES: N(c1ccc(Cl)cc1)Cc1ccc(cc1)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClNO/c1-2-3-4-5-14-22-19-12-6-16(7-13-19)15-21-18-10-8-17(20)9-11-18/h6-13,21H,2-5,14-15H2,1H3
• InChIKey: QFEBKTZLWJCICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688046
• PubChem SID: 160992752
• PubChem CID: 28308769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.82469
• LogD (pH = 7.4): 5.8298407
• Log P: 5.829907
• Molar Refractivity: 95.208 cm^3
• Polarizability: 36.487286 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false