[(2-chlorophenyl)methyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 13179
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c1ccc(c(c1)CNCc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)CNCc1ccccc1Cl
• InChI: InChI=1S/C15H16ClNO/c1-18-14-8-6-12(7-9-14)10-17-11-13-4-2-3-5-15(13)16/h2-9,17H,10-11H2,1H3
• InChIKey: SDOUSMKUUPQSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl][(4-methoxyphenyl)methyl]amine
• Synonyms: (2-Chloro-benzyl)-(4-methoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD03119783
• PubChem SID: 160976486
• PubChem CID: 796207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0532527
• LogD (pH = 7.4): 2.7738209
• Log P: 3.7024412
• Molar Refractivity: 75.1866 cm^3
• Polarizability: 29.515001 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false