3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline

C14H12Cl3NO2 — CID 43365992

IUPAC3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline
SMILESNc1cccc(OCCOc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C14H12Cl3NO2/c15-11-7-13(17)14(8-12(11)16)20-5-4-19-10-3-1-2-9(18)6-10/h1-3,6-8H,4-5,18H2
InChIKeyXURGRVJQFZYJTP-UHFFFAOYSA-N
MW332.61 g/mol
LogP4.69
Rot. Bonds5

About 3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline

3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline (PubChem CID 43365992) has the molecular formula C14H12Cl3NO2 and a molecular weight of 332.61 g/mol. Its IUPAC name is 3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline
PubChem CID43365992
Molecular FormulaC14H12Cl3NO2
Molecular Weight332.61 g/mol
Exact Mass330.99
IUPAC Name3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline
SMILESNc1cccc(OCCOc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C14H12Cl3NO2/c15-11-7-13(17)14(8-12(11)16)20-5-4-19-10-3-1-2-9(18)6-10/h1-3,6-8H,4-5,18H2
InChIKeyXURGRVJQFZYJTP-UHFFFAOYSA-N
XLogP4.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline
CID 43174446
2-[2-(3-bromophenoxy)ethoxy]-4,5-dichloroaniline
CID 107498125
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
3-[(2-chlorophenyl)methoxy]aniline
CID 23010255
3-[(3-chloro-4-methoxyphenyl)methoxy]aniline
CID 82354171
2-[3-(3-aminophenoxy)propoxy]benzamide
CID 43174426
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-(5-fluoropentoxy)aniline
CID 66646082
2-[8-(3-aminophenoxy)octoxy]-6-methylaniline
CID 153401305

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline?
The IUPAC name of 3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline (CID 43365992) is 3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline.
What is the SMILES notation for 3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline?
The canonical SMILES for 3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline is Nc1cccc(OCCOc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline?
The InChIKey is XURGRVJQFZYJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO2/c15-11-7-13(17)14(8-12(11)16)20-5-4-19-10-3-1-2-9(18)6-10/h1-3,6-8H,4-5,18H2.
What are the key properties of 3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline?
3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline has a molecular weight of 332.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline is sourced from PubChem (CID 43365992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).