4-nitro-N-(1-pyridin-4-ylethyl)aniline

C13H13N3O2 — CID 43396000

IUPAC4-nitro-N-(1-pyridin-4-ylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIInChI=1S/C13H13N3O2/c1-10(11-6-8-14-9-7-11)15-12-2-4-13(5-3-12)16(17)18/h2-10,15H,1H3
InChIKeyZYLHNHZVARGPNS-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.16
Rot. Bonds4

About 4-nitro-N-(1-pyridin-4-ylethyl)aniline

4-nitro-N-(1-pyridin-4-ylethyl)aniline (PubChem CID 43396000) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-nitro-N-(1-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(1-pyridin-4-ylethyl)aniline
PubChem CID43396000
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-nitro-N-(1-pyridin-4-ylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIInChI=1S/C13H13N3O2/c1-10(11-6-8-14-9-7-11)15-12-2-4-13(5-3-12)16(17)18/h2-10,15H,1H3
InChIKeyZYLHNHZVARGPNS-UHFFFAOYSA-N
XLogP3.16
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.16
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

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 106891428
4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 17330712
2-methoxy-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43720075
3-methyl-5-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 62477893
4-nitropyridine;hydrate
CID 132647818
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
4-fluoro-3-methyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 62810884
4-ethyl-N-(1-pyridin-4-ylethyl)aniline
CID 43195541
N-[2-(4-nitrophenyl)propyl]pyridin-4-amine
CID 57024539
N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 43297372

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1-pyridin-4-ylethyl)aniline?
The IUPAC name of 4-nitro-N-(1-pyridin-4-ylethyl)aniline (CID 43396000) is 4-nitro-N-(1-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 4-nitro-N-(1-pyridin-4-ylethyl)aniline?
The canonical SMILES for 4-nitro-N-(1-pyridin-4-ylethyl)aniline is CC(Nc1ccc([N+](=O)[O-])cc1)c1ccncc1.
What is the InChIKey of 4-nitro-N-(1-pyridin-4-ylethyl)aniline?
The InChIKey is ZYLHNHZVARGPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-10(11-6-8-14-9-7-11)15-12-2-4-13(5-3-12)16(17)18/h2-10,15H,1H3.
What are the key properties of 4-nitro-N-(1-pyridin-4-ylethyl)aniline?
4-nitro-N-(1-pyridin-4-ylethyl)aniline has a molecular weight of 243.27 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 43396000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).