N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine

C14H14Cl3N3O — CID 107381657

IUPACN-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(Oc2cc(Cl)c(Cl)cc2Cl)cn1
InChIInChI=1S/C14H14Cl3N3O/c1-8(2)18-5-9-6-20-14(7-19-9)21-13-4-11(16)10(15)3-12(13)17/h3-4,6-8,18H,5H2,1-2H3
InChIKeyQGJLLZMSTCIDGO-UHFFFAOYSA-N
MW346.65 g/mol
LogP4.73
Rot. Bonds5

About N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine

N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine (PubChem CID 107381657) has the molecular formula C14H14Cl3N3O and a molecular weight of 346.65 g/mol. Its IUPAC name is N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine
PubChem CID107381657
Molecular FormulaC14H14Cl3N3O
Molecular Weight346.65 g/mol
Exact Mass345.02
IUPAC NameN-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(Oc2cc(Cl)c(Cl)cc2Cl)cn1
InChIInChI=1S/C14H14Cl3N3O/c1-8(2)18-5-9-6-20-14(7-19-9)21-13-4-11(16)10(15)3-12(13)17/h3-4,6-8,18H,5H2,1-2H3
InChIKeyQGJLLZMSTCIDGO-UHFFFAOYSA-N
XLogP4.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine (CID 107381657) is N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine is CC(C)NCc1cnc(Oc2cc(Cl)c(Cl)cc2Cl)cn1.
What is the InChIKey of N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine?
The InChIKey is QGJLLZMSTCIDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3N3O/c1-8(2)18-5-9-6-20-14(7-19-9)21-13-4-11(16)10(15)3-12(13)17/h3-4,6-8,18H,5H2,1-2H3.
What are the key properties of N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine?
N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine has a molecular weight of 346.65 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 107381657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).