3-chloro-N-[(4-methoxyphenyl)methyl]-2-methylaniline

• ChemBase ID: 28957
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c1(c(NCc2ccc(cc2)OC)cccc1Cl)C
• Canonical SMILES: COc1ccc(cc1)CNc1cccc(c1C)Cl
• InChI: InChI=1S/C15H16ClNO/c1-11-14(16)4-3-5-15(11)17-10-12-6-8-13(18-2)9-7-12/h3-9,17H,10H2,1-2H3
• InChIKey: ZFPHNRMPCDZLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(4-methoxyphenyl)methyl]-2-methylaniline
• IUPAC Traditional name: 3-chloro-N-[(4-methoxyphenyl)methyl]-2-methylaniline
• Synonyms: 3-Chloro-N-(4-methoxybenzyl)-2-methylaniline

Database IDs

• MDL Number: MFCD01826289
• PubChem SID: 160992264
• PubChem CID: 784569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1265845
• LogD (pH = 7.4): 4.130245
• Log P: 4.130292
• Molar Refractivity: 77.1736 cm^3
• Polarizability: 29.044945 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