{4-[2-(4-chlorophenoxy)ethoxy]phenyl}methanamine

• ChemBase ID: 269765
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: c1(Cl)ccc(cc1)OCCOc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)OCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClNO2/c16-13-3-7-15(8-4-13)19-10-9-18-14-5-1-12(11-17)2-6-14/h1-8H,9-11,17H2
• InChIKey: KFODYPZAKRKVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(4-chlorophenoxy)ethoxy]phenyl}methanamine
• IUPAC Traditional name: {4-[2-(4-chlorophenoxy)ethoxy]phenyl}methanamine
• Synonyms: {4-[2-(4-chlorophenoxy)ethoxy]phenyl}methanamine

Database IDs

• MDL Number: MFCD09715428
• PubChem SID: 164325675
• PubChem CID: 22681022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20127721
• LogD (pH = 7.4): 1.138373
• Log P: 3.1894372
• Molar Refractivity: 76.3516 cm^3
• Polarizability: 30.176651 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.633

Product Information

• Purity: 95%