3-chloro-4-methoxy-N-[(3-methylphenyl)methyl]aniline

• ChemBase ID: 29229
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c1(cc(NCc2cc(ccc2)C)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NCc1cccc(c1)C
• InChI: InChI=1S/C15H16ClNO/c1-11-4-3-5-12(8-11)10-17-13-6-7-15(18-2)14(16)9-13/h3-9,17H,10H2,1-2H3
• InChIKey: YUNPZJXJRQGDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methoxy-N-[(3-methylphenyl)methyl]aniline
• IUPAC Traditional name: 3-chloro-4-methoxy-N-[(3-methylphenyl)methyl]aniline
• Synonyms: 3-Chloro-4-methoxy-N-(3-methylbenzyl)aniline

Database IDs

• MDL Number: MFCD10687847
• PubChem SID: 160992536
• PubChem CID: 28308504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0862565
• LogD (pH = 7.4): 4.129709
• Log P: 4.130292
• Molar Refractivity: 77.1736 cm^3
• Polarizability: 29.066584 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