(4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate

C13H26N2O4 — CID 139948387

IUPAC(4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate
SMILESCCCCOC1CC(C)(C)N(O[N+](=O)[O-])C(C)(C)C1
InChIInChI=1S/C13H26N2O4/c1-6-7-8-18-11-9-12(2,3)14(19-15(16)17)13(4,5)10-11/h11H,6-10H2,1-5H3
InChIKeyYEABIVCCANKOJY-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.95
Rot. Bonds6

About (4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate

(4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate (PubChem CID 139948387) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate.

Molecular Properties

Compound Name(4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate
PubChem CID139948387
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate
SMILESCCCCOC1CC(C)(C)N(O[N+](=O)[O-])C(C)(C)C1
InChIInChI=1S/C13H26N2O4/c1-6-7-8-18-11-9-12(2,3)14(19-15(16)17)13(4,5)10-11/h11H,6-10H2,1-5H3
InChIKeyYEABIVCCANKOJY-UHFFFAOYSA-N
XLogP2.95
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
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

1,2,2,6,6-pentamethyl-4-octoxypiperidine
CID 155074808
CID 90849890
CID 90849890
1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxy]-2,2,6,6-tetramethylpiperidine
CID 118137024
3-butoxy-1-methylcyclobutan-1-amine
CID 118087407
4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)oxybutanoic acid
CID 59891522
CID 140891551
CID 140891551
4-decoxy-2,2,6,6-tetramethylpiperidine
CID 141105994
1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane
CID 122414862
1-methoxy-2,2,6,6-tetramethyl-4-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethoxy]piperidine
CID 123943572
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
2,2,6,6-tetramethyl-1-octoxypiperidin-4-ol
CID 11346683
2,2,6,6-tetramethyl-1-undecoxypiperidin-4-ol
CID 23159798

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate?
The IUPAC name of (4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate (CID 139948387) is (4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate.
What is the SMILES notation for (4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate?
The canonical SMILES for (4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate is CCCCOC1CC(C)(C)N(O[N+](=O)[O-])C(C)(C)C1.
What is the InChIKey of (4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate?
The InChIKey is YEABIVCCANKOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-6-7-8-18-11-9-12(2,3)14(19-15(16)17)13(4,5)10-11/h11H,6-10H2,1-5H3.
What are the key properties of (4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate?
(4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate has a molecular weight of 274.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate is sourced from PubChem (CID 139948387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).