2-(4-methylphenoxy)-2-phenylethan-1-amine

• ChemBase ID: 808856
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: NCC(Oc1ccc(cc1)C)c1ccccc1
• Canonical SMILES: NCC(c1ccccc1)Oc1ccc(cc1)C
• InChI: InChI=1S/C15H17NO/c1-12-7-9-14(10-8-12)17-15(11-16)13-5-3-2-4-6-13/h2-10,15H,11,16H2,1H3
• InChIKey: VWFWMOZJOVQMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(4-methylphenoxy)-2-phenylethanamine
• Synonyms: 2-PHENYL-2-O-TOLYLOXY-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40978557
• LogD (pH = 7.4): 1.718491
• Log P: 3.3162522
• Molar Refractivity: 69.795 cm^3
• Polarizability: 27.620148 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%