N-[(3,5-dichlorophenyl)methyl]-4-methoxyaniline

• ChemBase ID: 28880
• Molecular Formular: C14H13Cl2NO
• Molecular Mass: 282.16512
• Monoisotopic Mass: 281.0374194
• SMILES: c1c(cc(cc1Cl)CNc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)NCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C14H13Cl2NO/c1-18-14-4-2-13(3-5-14)17-9-10-6-11(15)8-12(16)7-10/h2-8,17H,9H2,1H3
• InChIKey: BTCAOUFYSDVTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dichlorophenyl)methyl]-4-methoxyaniline
• IUPAC Traditional name: N-[(3,5-dichlorophenyl)methyl]-4-methoxyaniline
• Synonyms: N-(3,5-Dichlorobenzyl)-4-methoxyaniline

Database IDs

• MDL Number: MFCD10687567
• PubChem SID: 160992187
• PubChem CID: 28308043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.112352
• LogD (pH = 7.4): 4.219364
• Log P: 4.2209153
• Molar Refractivity: 76.9372 cm^3
• Polarizability: 29.153065 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false