N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine

C15H14Cl3NO — CID 43285096

IUPACN-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
SMILESCNC(C)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C15H14Cl3NO/c1-9(19-2)10-3-5-11(6-4-10)20-15-8-13(17)12(16)7-14(15)18/h3-9,19H,1-2H3
InChIKeyXQZPGSLZMVPQQN-UHFFFAOYSA-N
MW330.64 g/mol
LogP5.72
Rot. Bonds4

About N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine

N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine (PubChem CID 43285096) has the molecular formula C15H14Cl3NO and a molecular weight of 330.64 g/mol. Its IUPAC name is N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
PubChem CID43285096
Molecular FormulaC15H14Cl3NO
Molecular Weight330.64 g/mol
Exact Mass329.01
IUPAC NameN-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
SMILESCNC(C)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C15H14Cl3NO/c1-9(19-2)10-3-5-11(6-4-10)20-15-8-13(17)12(16)7-14(15)18/h3-9,19H,1-2H3
InChIKeyXQZPGSLZMVPQQN-UHFFFAOYSA-N
XLogP5.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine?
The IUPAC name of N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine (CID 43285096) is N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine.
What is the SMILES notation for N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine?
The canonical SMILES for N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine is CNC(C)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine?
The InChIKey is XQZPGSLZMVPQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO/c1-9(19-2)10-3-5-11(6-4-10)20-15-8-13(17)12(16)7-14(15)18/h3-9,19H,1-2H3.
What are the key properties of N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine?
N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine has a molecular weight of 330.64 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine is sourced from PubChem (CID 43285096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).