N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine

C14H13Cl3N2O — CID 105075180

IUPACN-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccncc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H13Cl3N2O/c1-2-18-7-9-3-4-19-8-14(9)20-13-6-11(16)10(15)5-12(13)17/h3-6,8,18H,2,7H2,1H3
InChIKeyPNOXOILZLIGZKE-UHFFFAOYSA-N
MW331.63 g/mol
LogP4.94
Rot. Bonds5

About N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine

N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine (PubChem CID 105075180) has the molecular formula C14H13Cl3N2O and a molecular weight of 331.63 g/mol. Its IUPAC name is N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine
PubChem CID105075180
Molecular FormulaC14H13Cl3N2O
Molecular Weight331.63 g/mol
Exact Mass330.01
IUPAC NameN-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccncc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H13Cl3N2O/c1-2-18-7-9-3-4-19-8-14(9)20-13-6-11(16)10(15)5-12(13)17/h3-6,8,18H,2,7H2,1H3
InChIKeyPNOXOILZLIGZKE-UHFFFAOYSA-N
XLogP4.94
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075176
N-[[3-(4-chloro-2-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075441
N-[[3-(2-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075332
N-[[3-(2-bromo-4-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075462
N-[[4-(4-bromo-2-chlorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 81251297
N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine
CID 43314088
N-[[3-(3-ethoxyphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075595
N-[[3-(4-propoxyphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075483
N-[[3-(4-fluoro-3-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075869
N-[[3-(1-methylpyrazol-4-yl)oxy-4-pyridinyl]methyl]ethanamine
CID 105075984
N-[[3-(2,5-dichlorophenoxy)-4-pyridinyl]methyl]propan-2-amine
CID 105075221
N-[[4-(3-chloro-2-fluorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 116690059

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine (CID 105075180) is N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine is CCNCc1ccncc1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine?
The InChIKey is PNOXOILZLIGZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2O/c1-2-18-7-9-3-4-19-8-14(9)20-13-6-11(16)10(15)5-12(13)17/h3-6,8,18H,2,7H2,1H3.
What are the key properties of N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine?
N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine has a molecular weight of 331.63 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 105075180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).