4-[(3-nitro-4-pyridinyl)amino]butan-1-ol

C9H13N3O3 — CID 19864513

IUPAC4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
SMILESO=[N+]([O-])c1cnccc1NCCCCO
InChIInChI=1S/C9H13N3O3/c13-6-2-1-4-11-8-3-5-10-7-9(8)12(14)15/h3,5,7,13H,1-2,4,6H2,(H,10,11)
InChIKeyQJFCKISRZDEJLD-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.17
Rot. Bonds6

About 4-[(3-nitro-4-pyridinyl)amino]butan-1-ol

4-[(3-nitro-4-pyridinyl)amino]butan-1-ol (PubChem CID 19864513) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[(3-nitro-4-pyridinyl)amino]butan-1-ol.

Molecular Properties

Compound Name4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
PubChem CID19864513
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
SMILESO=[N+]([O-])c1cnccc1NCCCCO
InChIInChI=1S/C9H13N3O3/c13-6-2-1-4-11-8-3-5-10-7-9(8)12(14)15/h3,5,7,13H,1-2,4,6H2,(H,10,11)
InChIKeyQJFCKISRZDEJLD-UHFFFAOYSA-N
XLogP1.17
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
CID 51892002
N-(8-hexoxyoctyl)-3-nitropyridin-4-amine
CID 90319518
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N-cyclopropyl-4-[(3-nitro-4-pyridinyl)amino]butanamide
CID 78920193
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
N-cyclopropyl-N'-(3-nitro-4-pyridinyl)ethane-1,2-diamine
CID 62663408
4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
N-(2-butoxyethyl)-3-nitropyridin-4-amine
CID 61175883

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitro-4-pyridinyl)amino]butan-1-ol?
The IUPAC name of 4-[(3-nitro-4-pyridinyl)amino]butan-1-ol (CID 19864513) is 4-[(3-nitro-4-pyridinyl)amino]butan-1-ol.
What is the SMILES notation for 4-[(3-nitro-4-pyridinyl)amino]butan-1-ol?
The canonical SMILES for 4-[(3-nitro-4-pyridinyl)amino]butan-1-ol is O=[N+]([O-])c1cnccc1NCCCCO.
What is the InChIKey of 4-[(3-nitro-4-pyridinyl)amino]butan-1-ol?
The InChIKey is QJFCKISRZDEJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-6-2-1-4-11-8-3-5-10-7-9(8)12(14)15/h3,5,7,13H,1-2,4,6H2,(H,10,11).
What are the key properties of 4-[(3-nitro-4-pyridinyl)amino]butan-1-ol?
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol has a molecular weight of 211.22 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitro-4-pyridinyl)amino]butan-1-ol is sourced from PubChem (CID 19864513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).