2,5-dichloro-N-{[4-(hexyloxy)phenyl]methyl}aniline

• ChemBase ID: 29204
• Molecular Formular: C19H23Cl2NO
• Molecular Mass: 352.29802
• Monoisotopic Mass: 351.11566972
• SMILES: c1(NCc2ccc(cc2)OCCCCCC)cc(ccc1Cl)Cl
• Canonical SMILES: CCCCCCOc1ccc(cc1)CNc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C19H23Cl2NO/c1-2-3-4-5-12-23-17-9-6-15(7-10-17)14-22-19-13-16(20)8-11-18(19)21/h6-11,13,22H,2-5,12,14H2,1H3
• InChIKey: ZQJUDLRHTVHMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-{[4-(hexyloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2,5-dichloro-N-{[4-(hexyloxy)phenyl]methyl}aniline
• Synonyms: 2,5-Dichloro-N-[4-(hexyloxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687822
• PubChem SID: 160992511
• PubChem CID: 28308472

CALCULATED PROPERTIES

• Acid pKa: 17.162071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4337187
• LogD (pH = 7.4): 6.4339485
• Log P: 6.4339514
• Molar Refractivity: 100.0128 cm^3
• Polarizability: 38.35207 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