N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine

C11H14Cl3NO — CID 3842173

IUPACN-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3
InChIKeyCLFQSOIBYICELN-UHFFFAOYSA-N
MW282.60 g/mol
LogP4.03
Rot. Bonds6

About N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine

N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine (PubChem CID 3842173) has the molecular formula C11H14Cl3NO and a molecular weight of 282.60 g/mol. Its IUPAC name is N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine
PubChem CID3842173
Molecular FormulaC11H14Cl3NO
Molecular Weight282.60 g/mol
Exact Mass281.01
IUPAC NameN-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3
InChIKeyCLFQSOIBYICELN-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
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 N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine (CID 3842173) is N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine is CCCNCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine?
The InChIKey is CLFQSOIBYICELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3.
What are the key properties of N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine?
N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine has a molecular weight of 282.60 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 3842173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).