2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline

C13H11Cl3N2 — CID 60864708

IUPAC2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline
SMILESClc1cc(Cl)c(NCCc2ccncc2)cc1Cl
InChIInChI=1S/C13H11Cl3N2/c14-10-7-12(16)13(8-11(10)15)18-6-3-9-1-4-17-5-2-9/h1-2,4-5,7-8,18H,3,6H2
InChIKeyPSZZPAWCCCCVRT-UHFFFAOYSA-N
MW301.60 g/mol
LogP4.70
Rot. Bonds4

About 2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline

2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline (PubChem CID 60864708) has the molecular formula C13H11Cl3N2 and a molecular weight of 301.60 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline
PubChem CID60864708
Molecular FormulaC13H11Cl3N2
Molecular Weight301.60 g/mol
Exact Mass300.00
IUPAC Name2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline
SMILESClc1cc(Cl)c(NCCc2ccncc2)cc1Cl
InChIInChI=1S/C13H11Cl3N2/c14-10-7-12(16)13(8-11(10)15)18-6-3-9-1-4-17-5-2-9/h1-2,4-5,7-8,18H,3,6H2
InChIKeyPSZZPAWCCCCVRT-UHFFFAOYSA-N
XLogP4.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.60
LogP ≤ 54.70
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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Related Compounds

2-chloro-4-iodo-N-(2-pyridin-4-ylethyl)aniline
CID 107606595
2-chloro-N-(2-pyridin-4-ylethyl)aniline
CID 45156427
2-bromo-5-chloro-4-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 104723469
4-chloro-2-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 114255842
2,6-dichloro-4-fluoro-N-(2-pyridin-4-ylethyl)aniline
CID 83077807
4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline
CID 114001741
3-chloro-4-fluoro-N-(2-pyridin-4-ylethyl)aniline
CID 83107247
2,5-dichloro-4-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104726372
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 65343734
2-bromo-5-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 82757124
2-bromo-4-fluoro-N-(2-pyridin-4-ylethyl)aniline
CID 60864895

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline?
The IUPAC name of 2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline (CID 60864708) is 2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline?
The canonical SMILES for 2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline is Clc1cc(Cl)c(NCCc2ccncc2)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline?
The InChIKey is PSZZPAWCCCCVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2/c14-10-7-12(16)13(8-11(10)15)18-6-3-9-1-4-17-5-2-9/h1-2,4-5,7-8,18H,3,6H2.
What are the key properties of 2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline?
2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline has a molecular weight of 301.60 g/mol, XLogP of 4.70, 4 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-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 60864708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).