1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine

C13H11Cl3N2O — CID 83127680

IUPAC1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine
SMILESCC(N)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cn1
InChIInChI=1S/C13H11Cl3N2O/c1-7(17)12-3-2-8(6-18-12)19-13-5-10(15)9(14)4-11(13)16/h2-7H,17H2,1H3
InChIKeyZFGPWHAPEXPAHX-UHFFFAOYSA-N
MW317.60 g/mol
LogP4.85
Rot. Bonds3

About 1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine

1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine (PubChem CID 83127680) has the molecular formula C13H11Cl3N2O and a molecular weight of 317.60 g/mol. Its IUPAC name is 1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine
PubChem CID83127680
Molecular FormulaC13H11Cl3N2O
Molecular Weight317.60 g/mol
Exact Mass315.99
IUPAC Name1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine
SMILESCC(N)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cn1
InChIInChI=1S/C13H11Cl3N2O/c1-7(17)12-3-2-8(6-18-12)19-13-5-10(15)9(14)4-11(13)16/h2-7H,17H2,1H3
InChIKeyZFGPWHAPEXPAHX-UHFFFAOYSA-N
XLogP4.85
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 54.85
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

1-[5-(5-bromo-2-chlorophenoxy)-2-pyridinyl]ethanamine
CID 83124274
(1S)-1-[5-(5-bromo-2-chlorophenoxy)-2-pyridinyl]ethanamine
CID 83123226
(1R)-1-[5-(4,5-dichloro-2-nitrophenoxy)-2-pyridinyl]ethanamine
CID 107500145
1-[5-(2-bromo-4-chlorophenoxy)-2-pyridinyl]ethanamine
CID 83123280
1-[5-(2-methoxy-4-methylphenoxy)-2-pyridinyl]ethanamine
CID 83127673
(1S)-1-[5-(3-chlorophenoxy)-2-pyridinyl]ethanamine
CID 83127697
(1R)-1-[5-(4-propan-2-ylphenoxy)-2-pyridinyl]ethanamine
CID 83127768
1-[5-(4-bromo-2-propan-2-ylphenoxy)-2-pyridinyl]ethanamine
CID 83123632
(1S)-1-[5-(4-chloro-3-ethylphenoxy)-2-pyridinyl]ethanamine
CID 83123923
1-[5-(2,4-difluorophenoxy)-2-pyridinyl]ethanamine
CID 83127520
(1R)-1-[5-(4-bromo-2-fluorophenoxy)-2-pyridinyl]ethanamine
CID 83123834
(1R)-1-(5-quinolin-5-yloxy-2-pyridinyl)ethanamine
CID 103044923

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine?
The IUPAC name of 1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine (CID 83127680) is 1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine.
What is the SMILES notation for 1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine?
The canonical SMILES for 1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine is CC(N)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cn1.
What is the InChIKey of 1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine?
The InChIKey is ZFGPWHAPEXPAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O/c1-7(17)12-3-2-8(6-18-12)19-13-5-10(15)9(14)4-11(13)16/h2-7H,17H2,1H3.
What are the key properties of 1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine?
1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine has a molecular weight of 317.60 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4,5-trichlorophenoxy)-2-pyridinyl]ethanamine is sourced from PubChem (CID 83127680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).