2-(3-chlorophenoxy)-2-phenylethan-1-amine

• ChemBase ID: 808858
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: NCC(c1ccccc1)Oc1cc(ccc1)Cl
• Canonical SMILES: NCC(c1ccccc1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C14H14ClNO/c15-12-7-4-8-13(9-12)17-14(10-16)11-5-2-1-3-6-11/h1-9,14H,10,16H2
• InChIKey: JWGSBZXVEZFVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(3-chlorophenoxy)-2-phenylethanamine
• Synonyms: 2-(3-CHLORO-PHENOXY)-2-PHENYL-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5004089
• LogD (pH = 7.4): 1.8091145
• Log P: 3.4068756
• Molar Refractivity: 69.5586 cm^3
• Polarizability: 27.672005 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%