N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine

C15H15Cl3N2O — CID 105075176

IUPACN-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccncc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H15Cl3N2O/c1-2-4-19-8-10-3-5-20-9-15(10)21-14-7-12(17)11(16)6-13(14)18/h3,5-7,9,19H,2,4,8H2,1H3
InChIKeyZKIYLJJVJQKMNY-UHFFFAOYSA-N
MW345.66 g/mol
LogP5.33
Rot. Bonds6

About N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine

N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine (PubChem CID 105075176) has the molecular formula C15H15Cl3N2O and a molecular weight of 345.66 g/mol. Its IUPAC name is N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine
PubChem CID105075176
Molecular FormulaC15H15Cl3N2O
Molecular Weight345.66 g/mol
Exact Mass344.02
IUPAC NameN-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccncc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H15Cl3N2O/c1-2-4-19-8-10-3-5-20-9-15(10)21-14-7-12(17)11(16)6-13(14)18/h3,5-7,9,19H,2,4,8H2,1H3
InChIKeyZKIYLJJVJQKMNY-UHFFFAOYSA-N
XLogP5.33
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.66
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075180
N-[[3-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075308
N-[[3-(2-ethoxyphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075242
N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075633
N'-[(3-methoxy-4-pyridinyl)methyl]-N-propylethane-1,2-diamine
CID 105063370
N-[[3-(2,3-dihydro-1H-inden-5-yloxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075463
N-[[3-(4-chloro-2-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075441
N-[[3-(2-ethoxyethoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105074907
N-[[4-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81253689
N-[[4-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]methyl]propan-1-amine
CID 81250184
N-[[4-(3-chlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81251291
N-[[3-(2-butoxyethoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075013

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine (CID 105075176) is N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine is CCCNCc1ccncc1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine?
The InChIKey is ZKIYLJJVJQKMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3N2O/c1-2-4-19-8-10-3-5-20-9-15(10)21-14-7-12(17)11(16)6-13(14)18/h3,5-7,9,19H,2,4,8H2,1H3.
What are the key properties of N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine?
N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine has a molecular weight of 345.66 g/mol, XLogP of 5.33, 6 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]propan-1-amine is sourced from PubChem (CID 105075176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).