N,N-diethyl-1-nitroethanamine

C6H14N2O2 — CID 22278012

IUPACN,N-diethyl-1-nitroethanamine
SMILESCCN(CC)C(C)[N+](=O)[O-]
InChIInChI=1S/C6H14N2O2/c1-4-7(5-2)6(3)8(9)10/h6H,4-5H2,1-3H3
InChIKeyPISVSQUKMUMKMQ-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.95
Rot. Bonds4

About N,N-diethyl-1-nitroethanamine

N,N-diethyl-1-nitroethanamine (PubChem CID 22278012) has the molecular formula C6H14N2O2 and a molecular weight of 146.19 g/mol. Its IUPAC name is N,N-diethyl-1-nitroethanamine.

Molecular Properties

Compound NameN,N-diethyl-1-nitroethanamine
PubChem CID22278012
Molecular FormulaC6H14N2O2
Molecular Weight146.19 g/mol
Exact Mass146.11
IUPAC NameN,N-diethyl-1-nitroethanamine
SMILESCCN(CC)C(C)[N+](=O)[O-]
InChIInChI=1S/C6H14N2O2/c1-4-7(5-2)6(3)8(9)10/h6H,4-5H2,1-3H3
InChIKeyPISVSQUKMUMKMQ-UHFFFAOYSA-N
XLogP0.95
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-methyl-3-nitrobutane
CID 13185641
(3S)-2-fluoro-3-nitrobutane
CID 126762385
(2R)-3-nitrobutan-2-ol
CID 57132293
2-methylbutane;nitric acid
CID 158412732
2-N,2-N,5-N,5-N-tetraethylhexane-2,5-diamine
CID 87407207
1-nitroethylphosphane
CID 89147319
potassium 1-nitroethanolate
CID 101085217
acetic acid;2-nitrohexan-3-ol
CID 57348377
1-nitroethane;nitromethane;2-nitropropane
CID 162226378
sodium;propane-1,2-diol;nitrate
CID 174898627
(2S,3S)-2-methoxy-3-nitrobutane
CID 102061131
propane-1,2-diol;yttrium(3+);trinitrate
CID 172735884

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-nitroethanamine?
The IUPAC name of N,N-diethyl-1-nitroethanamine (CID 22278012) is N,N-diethyl-1-nitroethanamine.
What is the SMILES notation for N,N-diethyl-1-nitroethanamine?
The canonical SMILES for N,N-diethyl-1-nitroethanamine is CCN(CC)C(C)[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-1-nitroethanamine?
The InChIKey is PISVSQUKMUMKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2/c1-4-7(5-2)6(3)8(9)10/h6H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-1-nitroethanamine?
N,N-diethyl-1-nitroethanamine has a molecular weight of 146.19 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-nitroethanamine is sourced from PubChem (CID 22278012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).