3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine

C14H16N4O2 — CID 82746862

IUPAC3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine
SMILESCCc1cccnc1CNc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c1-2-10-5-4-8-16-13(10)9-17-12-7-3-6-11(15)14(12)18(19)20/h3-8,17H,2,9,15H2,1H3
InChIKeyRIZJJCXVIQYADS-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.75
Rot. Bonds5

About 3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine

3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine (PubChem CID 82746862) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine
PubChem CID82746862
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine
SMILESCCc1cccnc1CNc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c1-2-10-5-4-8-16-13(10)9-17-12-7-3-6-11(15)14(12)18(19)20/h3-8,17H,2,9,15H2,1H3
InChIKeyRIZJJCXVIQYADS-UHFFFAOYSA-N
XLogP2.75
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749506
6-N-[(3-ethyl-2-pyridinyl)methyl]quinoline-5,6-diamine
CID 82733268
4,5-dichloro-2-N-[(3-ethyl-2-pyridinyl)methyl]benzene-1,2-diamine
CID 82740922
8-N-[(3-ethyl-2-pyridinyl)methyl]isoquinoline-5,8-diamine
CID 103138899
N-[(3-ethyl-2-pyridinyl)methyl]-6-methoxy-3-nitropyridin-2-amine
CID 82736234
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379
N-[(3-ethyl-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 82739931
2-[(3-ethyl-2-pyridinyl)methylamino]-6-fluorobenzoic acid
CID 82754906
2-amino-5-[(3-ethyl-2-pyridinyl)methylamino]-4-fluorobenzamide
CID 82729877
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
3-amino-N-[(3-ethyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 104742770
2-ethyl-N-[(3-ethyl-2-pyridinyl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 82746668

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine (CID 82746862) is 3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine is CCc1cccnc1CNc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is RIZJJCXVIQYADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-10-5-4-8-16-13(10)9-17-12-7-3-6-11(15)14(12)18(19)20/h3-8,17H,2,9,15H2,1H3.
What are the key properties of 3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine?
3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 272.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-ethyl-2-pyridinyl)methyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 82746862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).