butyl[4-(2,4-dichlorophenoxy)butyl]amine

• ChemBase ID: 29042
• Molecular Formular: C14H21Cl2NO
• Molecular Mass: 290.22864
• Monoisotopic Mass: 289.10001966
• SMILES: c1(cc(ccc1OCCCCNCCCC)Cl)Cl
• Canonical SMILES: CCCCNCCCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H21Cl2NO/c1-2-3-8-17-9-4-5-10-18-14-7-6-12(15)11-13(14)16/h6-7,11,17H,2-5,8-10H2,1H3
• InChIKey: KCKZDCKGBWBCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[4-(2,4-dichlorophenoxy)butyl]amine
• IUPAC Traditional name: butyl[4-(2,4-dichlorophenoxy)butyl]amine
• Synonyms: N-Butyl-4-(2,4-dichlorophenoxy)-1-butanamine

Database IDs

• MDL Number: MFCD01309687
• PubChem SID: 160992349
• PubChem CID: 2250241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3227347
• LogD (pH = 7.4): 1.5701668
• Log P: 4.560482
• Molar Refractivity: 78.2388 cm^3
• Polarizability: 31.010824 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false