5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine

C13H14N4O2 — CID 21157439

IUPAC5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
SMILESCC(Nc1ncc([N+](=O)[O-])cc1N)c1ccccc1
InChIInChI=1S/C13H14N4O2/c1-9(10-5-3-2-4-6-10)16-13-12(14)7-11(8-15-13)17(18)19/h2-9H,14H2,1H3,(H,15,16)
InChIKeyGMMFXYFYLAHDBO-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.75
Rot. Bonds4

About 5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine

5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine (PubChem CID 21157439) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
PubChem CID21157439
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
SMILESCC(Nc1ncc([N+](=O)[O-])cc1N)c1ccccc1
InChIInChI=1S/C13H14N4O2/c1-9(10-5-3-2-4-6-10)16-13-12(14)7-11(8-15-13)17(18)19/h2-9H,14H2,1H3,(H,15,16)
InChIKeyGMMFXYFYLAHDBO-UHFFFAOYSA-N
XLogP2.75
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
5-nitro-2-(1-phenylethyl)pyridin-3-amine
CID 150855644
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
3-methyl-N-[1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 62477233
3-methyl-5-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 62477893
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
CID 133467183
3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine
CID 79531608
3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
CID 133333171
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine?
The IUPAC name of 5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine (CID 21157439) is 5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine.
What is the SMILES notation for 5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine?
The canonical SMILES for 5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine is CC(Nc1ncc([N+](=O)[O-])cc1N)c1ccccc1.
What is the InChIKey of 5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine?
The InChIKey is GMMFXYFYLAHDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9(10-5-3-2-4-6-10)16-13-12(14)7-11(8-15-13)17(18)19/h2-9H,14H2,1H3,(H,15,16).
What are the key properties of 5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine?
5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine has a molecular weight of 258.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine is sourced from PubChem (CID 21157439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).