2-(3,4-dimethylphenoxy)-2-phenylethan-1-amine

• ChemBase ID: 808869
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: NCC(c1ccccc1)Oc1cc(c(cc1)C)C
• Canonical SMILES: NCC(c1ccccc1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H19NO/c1-12-8-9-15(10-13(12)2)18-16(11-17)14-6-4-3-5-7-14/h3-10,16H,11,17H2,1-2H3
• InChIKey: VNWFTCNOUWBMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenoxy)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(3,4-dimethylphenoxy)-2-phenylethanamine
• Synonyms: 2-(3,4-DIMETHYL-PHENOXY)-2-PHENYL-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.923207
• LogD (pH = 7.4): 2.2319124
• Log P: 3.8296738
• Molar Refractivity: 74.8362 cm^3
• Polarizability: 29.386154 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%