[(2-chlorophenyl)methyl][2-(2,5-dimethylphenoxy)ethyl]amine

• ChemBase ID: 28774
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c1(c(ccc(c1)C)C)OCCNCc1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(c(c1)OCCNCc1ccccc1Cl)C
• InChI: InChI=1S/C17H20ClNO/c1-13-7-8-14(2)17(11-13)20-10-9-19-12-15-5-3-4-6-16(15)18/h3-8,11,19H,9-10,12H2,1-2H3
• InChIKey: ILPNVCUZQOLYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl][2-(2,5-dimethylphenoxy)ethyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl][2-(2,5-dimethylphenoxy)ethyl]amine
• Synonyms: N-(2-Chlorobenzyl)-2-(2,5-dimethylphenoxy)-1-ethanamine

Database IDs

• MDL Number: MFCD10687491
• PubChem SID: 160992081
• PubChem CID: 28307914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.00242
• LogD (pH = 7.4): 3.6759605
• Log P: 4.806532
• Molar Refractivity: 84.7454 cm^3
• Polarizability: 33.052143 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false