[2-(dimethylamino)-1-ethoxyethyl] nitrate

C6H14N2O4 — CID 154091069

IUPAC[2-(dimethylamino)-1-ethoxyethyl] nitrate
SMILESCCOC(CN(C)C)O[N+](=O)[O-]
InChIInChI=1S/C6H14N2O4/c1-4-11-6(5-7(2)3)12-8(9)10/h6H,4-5H2,1-3H3
InChIKeyFWVNEYYGYVCTQV-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.12
Rot. Bonds6

About [2-(dimethylamino)-1-ethoxyethyl] nitrate

[2-(dimethylamino)-1-ethoxyethyl] nitrate (PubChem CID 154091069) has the molecular formula C6H14N2O4 and a molecular weight of 178.19 g/mol. Its IUPAC name is [2-(dimethylamino)-1-ethoxyethyl] nitrate.

Molecular Properties

Compound Name[2-(dimethylamino)-1-ethoxyethyl] nitrate
PubChem CID154091069
Molecular FormulaC6H14N2O4
Molecular Weight178.19 g/mol
Exact Mass178.10
IUPAC Name[2-(dimethylamino)-1-ethoxyethyl] nitrate
SMILESCCOC(CN(C)C)O[N+](=O)[O-]
InChIInChI=1S/C6H14N2O4/c1-4-11-6(5-7(2)3)12-8(9)10/h6H,4-5H2,1-3H3
InChIKeyFWVNEYYGYVCTQV-UHFFFAOYSA-N
XLogP0.12
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(dimethylamino)-1-ethoxyethyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2,2-dinitroethanamine
CID 15751539
[(1R,2R,3S)-4-(dimethylamino)-1-[(1R)-1,2-dinitrooxyethyl]-2,3-dinitrooxybutyl] nitrate
CID 11853019
(E)-4,4-diethoxy-1-nitrobut-1-ene
CID 56957420
bis(1-ethoxybutoxy)-oxoazanium
CID 57161753
N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)
CID 71361975
2,2-diethoxyethyl(sulfo)sulfamic acid
CID 15889424
methane;2-nitrooxybutanoic acid
CID 173056358
2,3-diethoxy-1,4-dinitrobutane
CID 71394407
1-chloropropyl nitrate
CID 18927537
2-ethoxybutanoate
CID 21321797
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl nitrate
CID 2925645
[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate
CID 7044759

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-ethoxyethyl] nitrate?
The IUPAC name of [2-(dimethylamino)-1-ethoxyethyl] nitrate (CID 154091069) is [2-(dimethylamino)-1-ethoxyethyl] nitrate.
What is the SMILES notation for [2-(dimethylamino)-1-ethoxyethyl] nitrate?
The canonical SMILES for [2-(dimethylamino)-1-ethoxyethyl] nitrate is CCOC(CN(C)C)O[N+](=O)[O-].
What is the InChIKey of [2-(dimethylamino)-1-ethoxyethyl] nitrate?
The InChIKey is FWVNEYYGYVCTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O4/c1-4-11-6(5-7(2)3)12-8(9)10/h6H,4-5H2,1-3H3.
What are the key properties of [2-(dimethylamino)-1-ethoxyethyl] nitrate?
[2-(dimethylamino)-1-ethoxyethyl] nitrate has a molecular weight of 178.19 g/mol, XLogP of 0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-1-ethoxyethyl] nitrate is sourced from PubChem (CID 154091069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).