N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine

C13H18Cl3NO — CID 63505133

IUPACN-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine
SMILESCCCC(C)NCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO/c1-3-4-9(2)17-5-6-18-13-8-11(15)10(14)7-12(13)16/h7-9,17H,3-6H2,1-2H3
InChIKeyLPNVAKUYXIAXDT-UHFFFAOYSA-N
MW310.65 g/mol
LogP4.80
Rot. Bonds7

About N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine

N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine (PubChem CID 63505133) has the molecular formula C13H18Cl3NO and a molecular weight of 310.65 g/mol. Its IUPAC name is N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine.

Molecular Properties

Compound NameN-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine
PubChem CID63505133
Molecular FormulaC13H18Cl3NO
Molecular Weight310.65 g/mol
Exact Mass309.05
IUPAC NameN-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine
SMILESCCCC(C)NCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO/c1-3-4-9(2)17-5-6-18-13-8-11(15)10(14)7-12(13)16/h7-9,17H,3-6H2,1-2H3
InChIKeyLPNVAKUYXIAXDT-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 54.80
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-[2-(2,3,5-trimethylphenoxy)ethyl]pentan-2-amine
CID 62598036
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine
CID 62598050
2-[2-(pentan-2-ylamino)ethoxy]aniline
CID 107886628
(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
CID 2183230
N-[2-(2-tert-butyl-4-methylphenoxy)ethyl]pentan-2-amine
CID 63505239
1,2,4-trichloro-5-undecoxybenzene
CID 518118
N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine
CID 63506416
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 7999915
N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine
CID 116690499
(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
CID 2182170
N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine
CID 83140018
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine?
The IUPAC name of N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine (CID 63505133) is N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine.
What is the SMILES notation for N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine?
The canonical SMILES for N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine is CCCC(C)NCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine?
The InChIKey is LPNVAKUYXIAXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3NO/c1-3-4-9(2)17-5-6-18-13-8-11(15)10(14)7-12(13)16/h7-9,17H,3-6H2,1-2H3.
What are the key properties of N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine?
N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine has a molecular weight of 310.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine is sourced from PubChem (CID 63505133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).