2,4,5-trichloro-N-(2-phenoxybutyl)aniline

C16H16Cl3NO — CID 54797577

IUPAC2,4,5-trichloro-N-(2-phenoxybutyl)aniline
SMILESCCC(CNc1cc(Cl)c(Cl)cc1Cl)Oc1ccccc1
InChIInChI=1S/C16H16Cl3NO/c1-2-11(21-12-6-4-3-5-7-12)10-20-16-9-14(18)13(17)8-15(16)19/h3-9,11,20H,2,10H2,1H3
InChIKeyLLHCQWXJWUQQCB-UHFFFAOYSA-N
MW344.67 g/mol
LogP5.92
Rot. Bonds6

About 2,4,5-trichloro-N-(2-phenoxybutyl)aniline

2,4,5-trichloro-N-(2-phenoxybutyl)aniline (PubChem CID 54797577) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(2-phenoxybutyl)aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-(2-phenoxybutyl)aniline
PubChem CID54797577
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC Name2,4,5-trichloro-N-(2-phenoxybutyl)aniline
SMILESCCC(CNc1cc(Cl)c(Cl)cc1Cl)Oc1ccccc1
InChIInChI=1S/C16H16Cl3NO/c1-2-11(21-12-6-4-3-5-7-12)10-20-16-9-14(18)13(17)8-15(16)19/h3-9,11,20H,2,10H2,1H3
InChIKeyLLHCQWXJWUQQCB-UHFFFAOYSA-N
XLogP5.92
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 ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(2-phenoxybutyl)aniline?
The IUPAC name of 2,4,5-trichloro-N-(2-phenoxybutyl)aniline (CID 54797577) is 2,4,5-trichloro-N-(2-phenoxybutyl)aniline.
What is the SMILES notation for 2,4,5-trichloro-N-(2-phenoxybutyl)aniline?
The canonical SMILES for 2,4,5-trichloro-N-(2-phenoxybutyl)aniline is CCC(CNc1cc(Cl)c(Cl)cc1Cl)Oc1ccccc1.
What is the InChIKey of 2,4,5-trichloro-N-(2-phenoxybutyl)aniline?
The InChIKey is LLHCQWXJWUQQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO/c1-2-11(21-12-6-4-3-5-7-12)10-20-16-9-14(18)13(17)8-15(16)19/h3-9,11,20H,2,10H2,1H3.
What are the key properties of 2,4,5-trichloro-N-(2-phenoxybutyl)aniline?
2,4,5-trichloro-N-(2-phenoxybutyl)aniline has a molecular weight of 344.67 g/mol, XLogP of 5.92, 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-phenoxybutyl)aniline is sourced from PubChem (CID 54797577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).