6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine

C16H25Cl2NO — CID 2249088

IUPAC6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine
SMILESCCN(CC)CCCCCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H25Cl2NO/c1-3-19(4-2)11-7-5-6-8-12-20-16-10-9-14(17)13-15(16)18/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyGNRHDAHKUMTOOM-UHFFFAOYSA-N
MW318.29 g/mol
LogP5.27
Rot. Bonds10

About 6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine

6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine (PubChem CID 2249088) has the molecular formula C16H25Cl2NO and a molecular weight of 318.29 g/mol. Its IUPAC name is 6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine.

Molecular Properties

Compound Name6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine
PubChem CID2249088
Molecular FormulaC16H25Cl2NO
Molecular Weight318.29 g/mol
Exact Mass317.13
IUPAC Name6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine
SMILESCCN(CC)CCCCCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H25Cl2NO/c1-3-19(4-2)11-7-5-6-8-12-20-16-10-9-14(17)13-15(16)18/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyGNRHDAHKUMTOOM-UHFFFAOYSA-N
XLogP5.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.29
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine?
The IUPAC name of 6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine (CID 2249088) is 6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine.
What is the SMILES notation for 6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine?
The canonical SMILES for 6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine is CCN(CC)CCCCCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine?
The InChIKey is GNRHDAHKUMTOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2NO/c1-3-19(4-2)11-7-5-6-8-12-20-16-10-9-14(17)13-15(16)18/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine?
6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine has a molecular weight of 318.29 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenoxy)-N,N-diethylhexan-1-amine is sourced from PubChem (CID 2249088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).