N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine

C11H14Cl3NO — CID 13407923

IUPACN-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-7-9(13)8(12)6-10(11)14/h6-7,15H,2-5H2,1H3
InChIKeyDRRDHKHGSCHFMP-UHFFFAOYSA-N
MW282.60 g/mol
LogP4.03
Rot. Bonds6

About N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine

N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine (PubChem CID 13407923) has the molecular formula C11H14Cl3NO and a molecular weight of 282.60 g/mol. Its IUPAC name is N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine
PubChem CID13407923
Molecular FormulaC11H14Cl3NO
Molecular Weight282.60 g/mol
Exact Mass281.01
IUPAC NameN-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-7-9(13)8(12)6-10(11)14/h6-7,15H,2-5H2,1H3
InChIKeyDRRDHKHGSCHFMP-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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,5-Dichlorophenoxy)propylamino]ethanol
CID 2865584
2-((3-(2,3-Dichlorophenoxy)propyl)amino)ethanol
CID 2250975
Cyclopropanamine, N-(2-(2-chlorophenoxy)ethyl)-, hydrochloride (1:1)
CID 21485
N-(2-(2,4,6-Trichlorophenoxy)ethyl)-1-propanamine
CID 3842173
2-(2-Aminoethoxy)-1,3,5-trichlorobenzene
CID 7139321
N-[2-(4-morpholinyl)ethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 2204057
N-[3-(2,3-dichlorophenoxy)propyl]-1-butanamine
CID 2248430
2-{[2-(3,4-Dichlorophenoxy)ethyl]amino}ethanol hydrochloride
CID 2923917
[2-(Cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 2350080
2-(3,4-Dichlorophenoxy)ethanamine
CID 18542939
Ethylamine, 2-(o-chlorophenoxy)-N-methyl-
CID 144410
2-(2,4,5-Trichlorophenoxy)acetonitrile
CID 306445

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine (CID 13407923) is N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine is CCCNCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine?
The InChIKey is DRRDHKHGSCHFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-7-9(13)8(12)6-10(11)14/h6-7,15H,2-5H2,1H3.
What are the key properties of N-[2-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine?
N-[2-(2,4,5-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-(2,4,5-trichlorophenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 13407923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).