2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline

C15H10Cl3N3 — CID 43759066

IUPAC2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline
SMILESClc1cc(Cl)c(NCc2cnc3ccccc3n2)cc1Cl
InChIInChI=1S/C15H10Cl3N3/c16-10-5-12(18)15(6-11(10)17)20-8-9-7-19-13-3-1-2-4-14(13)21-9/h1-7,20H,8H2
InChIKeyCZIYGEPOLJLPDL-UHFFFAOYSA-N
MW338.63 g/mol
LogP5.20
Rot. Bonds3

About 2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline

2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline (PubChem CID 43759066) has the molecular formula C15H10Cl3N3 and a molecular weight of 338.63 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline
PubChem CID43759066
Molecular FormulaC15H10Cl3N3
Molecular Weight338.63 g/mol
Exact Mass336.99
IUPAC Name2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline
SMILESClc1cc(Cl)c(NCc2cnc3ccccc3n2)cc1Cl
InChIInChI=1S/C15H10Cl3N3/c16-10-5-12(18)15(6-11(10)17)20-8-9-7-19-13-3-1-2-4-14(13)21-9/h1-7,20H,8H2
InChIKeyCZIYGEPOLJLPDL-UHFFFAOYSA-N
XLogP5.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.63
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2,6-dichloro-N-(quinoxalin-2-ylmethyl)aniline
CID 43773739
2,5-dibromo-N-(quinoxalin-2-ylmethyl)aniline
CID 43789270
2,5-dimethyl-N-(quinoxalin-2-ylmethyl)aniline
CID 43765885
2,3,5-trifluoro-N-(quinoxalin-2-ylmethyl)aniline
CID 62809285
4-bromo-N-(quinoxalin-2-ylmethyl)aniline
CID 43762731
N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline
CID 112581720
2-[2-(2-chlorophenyl)ethyl]quinoxaline
CID 174432504
4-ethoxy-N-(quinoxalin-2-ylmethyl)aniline
CID 43757884
4-bromo-2-chloro-N-(quinolin-2-ylmethyl)aniline
CID 43236879
1-pyridin-4-yl-N-(quinoxalin-2-ylmethyl)methanamine
CID 43769368
4-[(2,4,5-trichloroanilino)methyl]phenol
CID 28536282
2-[(2-chloroanilino)methyl]pyridin-4-amine
CID 105493854

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline?
The IUPAC name of 2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline (CID 43759066) is 2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline.
What is the SMILES notation for 2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline?
The canonical SMILES for 2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline is Clc1cc(Cl)c(NCc2cnc3ccccc3n2)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline?
The InChIKey is CZIYGEPOLJLPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N3/c16-10-5-12(18)15(6-11(10)17)20-8-9-7-19-13-3-1-2-4-14(13)21-9/h1-7,20H,8H2.
What are the key properties of 2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline?
2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline has a molecular weight of 338.63 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline is sourced from PubChem (CID 43759066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).