N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine

C11H12Cl3NO — CID 21286525

IUPACN-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h2,6-7,15H,1,3-5H2
InChIKeyNYXJADFKWSEYII-UHFFFAOYSA-N
MW280.58 g/mol
LogP3.80
Rot. Bonds6

About N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine

N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine (PubChem CID 21286525) has the molecular formula C11H12Cl3NO and a molecular weight of 280.58 g/mol. Its IUPAC name is N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine
PubChem CID21286525
Molecular FormulaC11H12Cl3NO
Molecular Weight280.58 g/mol
Exact Mass279.00
IUPAC NameN-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h2,6-7,15H,1,3-5H2
InChIKeyNYXJADFKWSEYII-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine (CID 21286525) is N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine is C=CCNCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine?
The InChIKey is NYXJADFKWSEYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h2,6-7,15H,1,3-5H2.
What are the key properties of N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine?
N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine has a molecular weight of 280.58 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 21286525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).