2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline

C13H11Cl2N3O2 — CID 106891428

IUPAC2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline
SMILESCC(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1ccncc1
InChIInChI=1S/C13H11Cl2N3O2/c1-8(9-2-4-16-5-3-9)17-13-11(14)6-10(18(19)20)7-12(13)15/h2-8,17H,1H3
InChIKeyCOQQCLZGHCDGEZ-UHFFFAOYSA-N
MW312.16 g/mol
LogP4.47
Rot. Bonds4

About 2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline

2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline (PubChem CID 106891428) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline
PubChem CID106891428
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline
SMILESCC(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1ccncc1
InChIInChI=1S/C13H11Cl2N3O2/c1-8(9-2-4-16-5-3-9)17-13-11(14)6-10(18(19)20)7-12(13)15/h2-8,17H,1H3
InChIKeyCOQQCLZGHCDGEZ-UHFFFAOYSA-N
XLogP4.47
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trichloro-N-(1-pyridin-4-ylethyl)aniline
CID 43126484
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000
2,6-dichloro-N-[1-(1H-imidazol-2-yl)ethyl]-4-nitroaniline
CID 106891698
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585316
2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 106891498
3-methyl-5-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 62477893
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 66076599
2-methoxy-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43720075
2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline
CID 106891621
2-chloro-6-methyl-N-(1-pyridin-4-ylethyl)aniline
CID 66251849
2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43725169

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline?
The IUPAC name of 2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline (CID 106891428) is 2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline?
The canonical SMILES for 2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline is CC(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1ccncc1.
What is the InChIKey of 2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline?
The InChIKey is COQQCLZGHCDGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c1-8(9-2-4-16-5-3-9)17-13-11(14)6-10(18(19)20)7-12(13)15/h2-8,17H,1H3.
What are the key properties of 2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline?
2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline has a molecular weight of 312.16 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 106891428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).