2-[(2,4-dichlorophenyl)methoxy]ethan-1-amine

• ChemBase ID: 247347
• Molecular Formular: C9H11Cl2NO
• Molecular Mass: 220.09574
• Monoisotopic Mass: 219.02176934
• SMILES: c1(c(ccc(c1)Cl)COCCN)Cl
• Canonical SMILES: NCCOCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H11Cl2NO/c10-8-2-1-7(9(11)5-8)6-13-4-3-12/h1-2,5H,3-4,6,12H2
• InChIKey: MRFKDXYLAQBCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)methoxy]ethan-1-amine
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)methoxy]ethanamine
• Synonyms: 2-[(2,4-dichlorophenyl)methoxy]ethan-1-amine

Database IDs

• MDL Number: MFCD10033664
• PubChem SID: 164303257
• PubChem CID: 14821323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72292733
• LogD (pH = 7.4): 0.2531128
• Log P: 2.260128
• Molar Refractivity: 55.1845 cm^3
• Polarizability: 21.830145 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.632

Product Information

• Purity: 95%