[6-(3-methylbutylamino)-6-oxohexyl] nitrate

C11H22N2O4 — CID 134467256

IUPAC[6-(3-methylbutylamino)-6-oxohexyl] nitrate
SMILESCC(C)CCNC(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C11H22N2O4/c1-10(2)7-8-12-11(14)6-4-3-5-9-17-13(15)16/h10H,3-9H2,1-2H3,(H,12,14)
InChIKeyJMBVTIJYNUPZNY-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.92
Rot. Bonds10

About [6-(3-methylbutylamino)-6-oxohexyl] nitrate

[6-(3-methylbutylamino)-6-oxohexyl] nitrate (PubChem CID 134467256) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is [6-(3-methylbutylamino)-6-oxohexyl] nitrate.

Molecular Properties

Compound Name[6-(3-methylbutylamino)-6-oxohexyl] nitrate
PubChem CID134467256
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name[6-(3-methylbutylamino)-6-oxohexyl] nitrate
SMILESCC(C)CCNC(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C11H22N2O4/c1-10(2)7-8-12-11(14)6-4-3-5-9-17-13(15)16/h10H,3-9H2,1-2H3,(H,12,14)
InChIKeyJMBVTIJYNUPZNY-UHFFFAOYSA-N
XLogP1.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid
CID 59287676
[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
CID 14799036
potassium 9-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethylamino]-9-oxononan-1-olate
CID 155739545
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
8-methyl-N-(3-propan-2-yloxypropyl)nonanamide
CID 147959666
(Z)-N-(3-methylbutyl)docos-13-enamide
CID 170129980
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490
N'-(3-methylbutyl)-N-(3-propan-2-yloxypropyl)butanediamide
CID 5167473
N-(3-methylbutyl)-3-(4-propan-2-yloxybutoxy)propanamide
CID 134351969
ethane;9-nitrooxynonanoic acid
CID 173056484

Frequently Asked Questions

What is the IUPAC name of [6-(3-methylbutylamino)-6-oxohexyl] nitrate?
The IUPAC name of [6-(3-methylbutylamino)-6-oxohexyl] nitrate (CID 134467256) is [6-(3-methylbutylamino)-6-oxohexyl] nitrate.
What is the SMILES notation for [6-(3-methylbutylamino)-6-oxohexyl] nitrate?
The canonical SMILES for [6-(3-methylbutylamino)-6-oxohexyl] nitrate is CC(C)CCNC(=O)CCCCCO[N+](=O)[O-].
What is the InChIKey of [6-(3-methylbutylamino)-6-oxohexyl] nitrate?
The InChIKey is JMBVTIJYNUPZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-10(2)7-8-12-11(14)6-4-3-5-9-17-13(15)16/h10H,3-9H2,1-2H3,(H,12,14).
What are the key properties of [6-(3-methylbutylamino)-6-oxohexyl] nitrate?
[6-(3-methylbutylamino)-6-oxohexyl] nitrate has a molecular weight of 246.31 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methylbutylamino)-6-oxohexyl] nitrate is sourced from PubChem (CID 134467256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).