3-(benzyloxy)-N-[(2,4-dichlorophenyl)methyl]aniline

• ChemBase ID: 29553
• Molecular Formular: C20H17Cl2NO
• Molecular Mass: 358.26108
• Monoisotopic Mass: 357.06871953
• SMILES: c1(c(CNc2cc(OCc3ccccc3)ccc2)ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C20H17Cl2NO/c21-17-10-9-16(20(22)11-17)13-23-18-7-4-8-19(12-18)24-14-15-5-2-1-3-6-15/h1-12,23H,13-14H2
• InChIKey: KDRBQUXBQXZXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-N-[(2,4-dichlorophenyl)methyl]aniline
• IUPAC Traditional name: 3-(benzyloxy)-N-[(2,4-dichlorophenyl)methyl]aniline
• Synonyms: 3-(Benzyloxy)-N-(2,4-dichlorobenzyl)aniline

Database IDs

• MDL Number: MFCD10688148
• PubChem SID: 160992860
• PubChem CID: 28308894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9418745
• LogD (pH = 7.4): 5.945344
• Log P: 5.9453883
• Molar Refractivity: 101.5498 cm^3
• Polarizability: 38.73978 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false