1-(3-aminopropoxy)-2,4-dichlorobenzene

• ChemBase ID: 265332
• Molecular Formular: C9H11Cl2NO
• Molecular Mass: 220.09574
• Monoisotopic Mass: 219.02176934
• SMILES: c1(cc(ccc1OCCCN)Cl)Cl
• Canonical SMILES: NCCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H11Cl2NO/c10-7-2-3-9(8(11)6-7)13-5-1-4-12/h2-3,6H,1,4-5,12H2
• InChIKey: YVQIPBKNAFAQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-2,4-dichlorobenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-2,4-dichlorobenzene
• Synonyms: 1-(3-aminopropoxy)-2,4-dichlorobenzene

Database IDs

• MDL Number: MFCD09883063
• PubChem SID: 164321242
• PubChem CID: 3781178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7296845
• LogD (pH = 7.4): -0.13130268
• Log P: 2.28664
• Molar Refractivity: 54.946 cm^3
• Polarizability: 21.830114 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.047

Product Information

• Purity: 95%