N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine

C14H18Cl3NO — CID 103273417

IUPACN-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine
SMILESCCNCCC1(Oc2cc(Cl)c(Cl)cc2Cl)CCC1
InChIInChI=1S/C14H18Cl3NO/c1-2-18-7-6-14(4-3-5-14)19-13-9-11(16)10(15)8-12(13)17/h8-9,18H,2-7H2,1H3
InChIKeyLCISEKPXQIYFKM-UHFFFAOYSA-N
MW322.66 g/mol
LogP4.95
Rot. Bonds6

About N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine

N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine (PubChem CID 103273417) has the molecular formula C14H18Cl3NO and a molecular weight of 322.66 g/mol. Its IUPAC name is N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine
PubChem CID103273417
Molecular FormulaC14H18Cl3NO
Molecular Weight322.66 g/mol
Exact Mass321.05
IUPAC NameN-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine
SMILESCCNCCC1(Oc2cc(Cl)c(Cl)cc2Cl)CCC1
InChIInChI=1S/C14H18Cl3NO/c1-2-18-7-6-14(4-3-5-14)19-13-9-11(16)10(15)8-12(13)17/h8-9,18H,2-7H2,1H3
InChIKeyLCISEKPXQIYFKM-UHFFFAOYSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,3-dichlorophenoxy)propyl]-1-butanamine
CID 2248430
N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine
CID 2263128
N-(2-(2,4,5-trichlorophenoxy)ethyl)propan-1-amine
CID 13407923
N-butyl-6-(2,3-dichlorophenoxy)-1-hexanamine
CID 2250996
2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62571874
N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine
CID 103273349
2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]-N-ethylethanamine
CID 103273350
2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]-N-methylethanamine
CID 113796978
N-(tert-butyl)-3-(2,3-dichlorophenoxy)-1-propanamine
CID 2054660
N-butyl-4-(2,3-dichlorophenoxy)-1-butanamine
CID 2248800
3-cyclopropyl-3-(2,3-dichlorophenoxy)-N-methylpropan-1-amine
CID 11507340
(3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine
CID 11507852

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine?
The IUPAC name of N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine (CID 103273417) is N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine.
What is the SMILES notation for N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine?
The canonical SMILES for N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine is CCNCCC1(Oc2cc(Cl)c(Cl)cc2Cl)CCC1.
What is the InChIKey of N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine?
The InChIKey is LCISEKPXQIYFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NO/c1-2-18-7-6-14(4-3-5-14)19-13-9-11(16)10(15)8-12(13)17/h8-9,18H,2-7H2,1H3.
What are the key properties of N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine?
N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine has a molecular weight of 322.66 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[1-(2,4,5-trichlorophenoxy)cyclobutyl]ethanamine is sourced from PubChem (CID 103273417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).