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'}

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Related Compounds

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139520-94-8
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[2-(4-Chloro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10315310
Acetamide, 2-(2,4-dichlorophenoxy)-N-(2-(diethylamino)ethyl)-
CID 206267
2-(2,4-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
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1-(2-(4-Chlorophenoxy)ethyl)piperazine
CID 894310
2-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]acetamide
CID 3614497
2-[3-(2,5-Dichlorophenoxy)propylamino]ethanol
CID 2865584
2-(2,4-dichlorophenoxy)-N-propan-2-ylacetamide
CID 684074

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).