2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline

C16H16Cl3NO — CID 54797646

IUPAC2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline
SMILESCCc1ccc(OCCNc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H16Cl3NO/c1-2-11-3-5-12(6-4-11)21-8-7-20-16-10-14(18)13(17)9-15(16)19/h3-6,9-10,20H,2,7-8H2,1H3
InChIKeyKFHFJUWXQLCHFO-UHFFFAOYSA-N
MW344.67 g/mol
LogP5.70
Rot. Bonds6

About 2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline

2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline (PubChem CID 54797646) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline
PubChem CID54797646
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC Name2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline
SMILESCCc1ccc(OCCNc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H16Cl3NO/c1-2-11-3-5-12(6-4-11)21-8-7-20-16-10-14(18)13(17)9-15(16)19/h3-6,9-10,20H,2,7-8H2,1H3
InChIKeyKFHFJUWXQLCHFO-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.67
LogP ≤ 55.70
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-(4-ethylphenoxy)ethyl]-2-methylaniline
CID 62572127
2,5-dichloro-4-methyl-N-(2-phenoxyethyl)aniline
CID 104726919
N-[2-(4-ethylphenoxy)ethyl]aniline
CID 54796136
2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline
CID 104726150
N-ethyl-2-(4-ethylphenoxy)ethanamine;hydrochloride
CID 75531601
N-(2,4-dichlorophenyl)-4-(4-ethylphenoxy)butanamide
CID 19176294
2-(2-ethoxyethoxy)-N-[2-(4-ethylphenoxy)ethyl]aniline
CID 54801716
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline
CID 54797761
N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572737
N-[3-(4-ethylphenoxy)propyl]-4-methylaniline
CID 82096367
N-[2-(4-ethylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
CID 54800211
2,5-dichloro-N-[(4-ethoxyphenyl)methyl]-4-methylaniline
CID 104726046

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline (CID 54797646) is 2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline is CCc1ccc(OCCNc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline?
The InChIKey is KFHFJUWXQLCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO/c1-2-11-3-5-12(6-4-11)21-8-7-20-16-10-14(18)13(17)9-15(16)19/h3-6,9-10,20H,2,7-8H2,1H3.
What are the key properties of 2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline?
2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline has a molecular weight of 344.67 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline is sourced from PubChem (CID 54797646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).