2-(2,3,6-trichlorophenyl)ethanamine

C8H8Cl3N — CID 19704096

IUPAC2-(2,3,6-trichlorophenyl)ethanamine
SMILESNCCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H8Cl3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3-4,12H2
InChIKeyRCOKLVNTQNCYKX-UHFFFAOYSA-N
MW224.52 g/mol
LogP3.15
Rot. Bonds2

About 2-(2,3,6-trichlorophenyl)ethanamine

2-(2,3,6-trichlorophenyl)ethanamine (PubChem CID 19704096) has the molecular formula C8H8Cl3N and a molecular weight of 224.52 g/mol. Its IUPAC name is 2-(2,3,6-trichlorophenyl)ethanamine.

Molecular Properties

Compound Name2-(2,3,6-trichlorophenyl)ethanamine
PubChem CID19704096
Molecular FormulaC8H8Cl3N
Molecular Weight224.52 g/mol
Exact Mass222.97
IUPAC Name2-(2,3,6-trichlorophenyl)ethanamine
SMILESNCCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H8Cl3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3-4,12H2
InChIKeyRCOKLVNTQNCYKX-UHFFFAOYSA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(2,3,6-trichlorophenyl)ethanamine?
The IUPAC name of 2-(2,3,6-trichlorophenyl)ethanamine (CID 19704096) is 2-(2,3,6-trichlorophenyl)ethanamine.
What is the SMILES notation for 2-(2,3,6-trichlorophenyl)ethanamine?
The canonical SMILES for 2-(2,3,6-trichlorophenyl)ethanamine is NCCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3,6-trichlorophenyl)ethanamine?
The InChIKey is RCOKLVNTQNCYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3-4,12H2.
What are the key properties of 2-(2,3,6-trichlorophenyl)ethanamine?
2-(2,3,6-trichlorophenyl)ethanamine has a molecular weight of 224.52 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,6-trichlorophenyl)ethanamine is sourced from PubChem (CID 19704096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).