2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine

C14H20Cl3NO2 — CID 79548559

IUPAC2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
SMILESCCOC(CNC(C)c1ccc(Cl)c(Cl)c1Cl)OCC
InChIInChI=1S/C14H20Cl3NO2/c1-4-19-12(20-5-2)8-18-9(3)10-6-7-11(15)14(17)13(10)16/h6-7,9,12,18H,4-5,8H2,1-3H3
InChIKeyOJVCPLZNYQKSFH-UHFFFAOYSA-N
MW340.68 g/mol
LogP4.70
Rot. Bonds8

About 2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine

2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine (PubChem CID 79548559) has the molecular formula C14H20Cl3NO2 and a molecular weight of 340.68 g/mol. Its IUPAC name is 2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
PubChem CID79548559
Molecular FormulaC14H20Cl3NO2
Molecular Weight340.68 g/mol
Exact Mass339.06
IUPAC Name2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
SMILESCCOC(CNC(C)c1ccc(Cl)c(Cl)c1Cl)OCC
InChIInChI=1S/C14H20Cl3NO2/c1-4-19-12(20-5-2)8-18-9(3)10-6-7-11(15)14(17)13(10)16/h6-7,9,12,18H,4-5,8H2,1-3H3
InChIKeyOJVCPLZNYQKSFH-UHFFFAOYSA-N
XLogP4.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.68
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine
CID 81378877
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548563
N-[1-(3,4-dichlorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548546
1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol
CID 115719278
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
2-methoxy-2-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propan-1-amine
CID 113450013
N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-3-amine
CID 43756565
4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
CID 63452553
N-ethyl-N-methyl-2-[1-(2,3,4-trichlorophenyl)ethylamino]acetamide
CID 104926715
ethyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
CID 61498523
N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 106040177
1-(2,3,4-trichlorophenyl)ethylhydrazine
CID 53402187

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine?
The IUPAC name of 2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine (CID 79548559) is 2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine.
What is the SMILES notation for 2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine?
The canonical SMILES for 2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine is CCOC(CNC(C)c1ccc(Cl)c(Cl)c1Cl)OCC.
What is the InChIKey of 2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine?
The InChIKey is OJVCPLZNYQKSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl3NO2/c1-4-19-12(20-5-2)8-18-9(3)10-6-7-11(15)14(17)13(10)16/h6-7,9,12,18H,4-5,8H2,1-3H3.
What are the key properties of 2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine?
2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine has a molecular weight of 340.68 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine is sourced from PubChem (CID 79548559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).