[(4-methoxyphenyl)methyl][2-(2-methylphenoxy)propyl]amine

• ChemBase ID: 28820
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(OC(CNCc2ccc(cc2)OC)C)c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CNCC(Oc1ccccc1C)C
• InChI: InChI=1S/C18H23NO2/c1-14-6-4-5-7-18(14)21-15(2)12-19-13-16-8-10-17(20-3)11-9-16/h4-11,15,19H,12-13H2,1-3H3
• InChIKey: JBOKHAJDYOZODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl][2-(2-methylphenoxy)propyl]amine
• IUPAC Traditional name: [(4-methoxyphenyl)methyl][2-(2-methylphenoxy)propyl]amine
• Synonyms: N-(4-Methoxybenzyl)-2-(2-methylphenoxy)-1-propanamine

Database IDs

• MDL Number: MFCD10687527
• PubChem SID: 160992127
• PubChem CID: 46736145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80821687
• LogD (pH = 7.4): 2.0452452
• Log P: 3.9479694
• Molar Refractivity: 85.7814 cm^3
• Polarizability: 33.79967 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false