2-(4-chloro-3-methylphenoxy)-2-phenylethan-1-amine

• ChemBase ID: 808897
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: NCC(c1ccccc1)Oc1cc(c(cc1)Cl)C
• Canonical SMILES: NCC(c1ccccc1)Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C15H16ClNO/c1-11-9-13(7-8-14(11)16)18-15(10-17)12-5-3-2-4-6-12/h2-9,15H,10,17H2,1H3
• InChIKey: ZLZSKNDRMBBNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylphenoxy)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(4-chloro-3-methylphenoxy)-2-phenylethanamine
• Synonyms: 2-(4-CHLORO-3-METHYL-PHENOXY)-2-PHENYL-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0138303
• LogD (pH = 7.4): 2.3225358
• Log P: 3.920297
• Molar Refractivity: 74.5998 cm^3
• Polarizability: 29.428463 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%