2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane

C10H22N2O5 — CID 145161931

IUPAC2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane
SMILESCC.CCCCNC(=O)COCCO[N+](=O)[O-]
InChIInChI=1S/C8H16N2O5.C2H6/c1-2-3-4-9-8(11)7-14-5-6-15-10(12)13;1-2/h2-7H2,1H3,(H,9,11);1-2H3
InChIKeyYNFFTAQGRBJOFK-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.15
Rot. Bonds9

About 2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane

2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane (PubChem CID 145161931) has the molecular formula C10H22N2O5 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane.

Molecular Properties

Compound Name2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane
PubChem CID145161931
Molecular FormulaC10H22N2O5
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Name2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane
SMILESCC.CCCCNC(=O)COCCO[N+](=O)[O-]
InChIInChI=1S/C8H16N2O5.C2H6/c1-2-3-4-9-8(11)7-14-5-6-15-10(12)13;1-2/h2-7H2,1H3,(H,9,11);1-2H3
InChIKeyYNFFTAQGRBJOFK-UHFFFAOYSA-N
XLogP1.15
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
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

2-[2-(2-butoxyethoxy)ethoxy]-N-butylacetamide
CID 155190113
N-butyl-2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetamide
CID 89176591
2-(2-aminoethoxy)-N-butylacetamide
CID 62343440
N-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]butanamide
CID 89176712
N-[2-[2-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxymethyl]propanamide
CID 137465988
N-butyl-2-[2-(4-methylpentoxy)ethoxy]acetamide
CID 156795089
N-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]heptanamide
CID 89417865
2-(2-butoxyethoxy)-N-(2-hydroxyethyl)acetamide
CID 89471630
2-[2-(2-aminoethoxy)ethoxy]-N-hexylacetamide
CID 144607638
4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-N-butylbutanamide
CID 123251408
2-(2-butoxyethoxy)-N-(4-methylpentyl)acetamide
CID 148767306
2-[2-[2-[5-[[2-(2-butoxyethoxy)acetyl]amino]pentoxy]ethoxy]ethoxy]-N-methylacetamide
CID 134582817

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane?
The IUPAC name of 2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane (CID 145161931) is 2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane.
What is the SMILES notation for 2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane?
The canonical SMILES for 2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane is CC.CCCCNC(=O)COCCO[N+](=O)[O-].
What is the InChIKey of 2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane?
The InChIKey is YNFFTAQGRBJOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5.C2H6/c1-2-3-4-9-8(11)7-14-5-6-15-10(12)13;1-2/h2-7H2,1H3,(H,9,11);1-2H3.
What are the key properties of 2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane?
2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane has a molecular weight of 250.29 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane is sourced from PubChem (CID 145161931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).