1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine

C12H19N3O2 — CID 80766771

IUPAC1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(N(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-4-13-10-8-7-9-11(12(10)15(16)17)14(5-2)6-3/h7-9,13H,4-6H2,1-3H3
InChIKeyOYFGYGWFSXYRBT-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.87
Rot. Bonds6

About 1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine

1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80766771) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
PubChem CID80766771
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(N(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-4-13-10-8-7-9-11(12(10)15(16)17)14(5-2)6-3/h7-9,13H,4-6H2,1-3H3
InChIKeyOYFGYGWFSXYRBT-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80754193
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol
CID 104557063
1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine
CID 80793409
3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80789477
3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80751437
1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
CID 80785199
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
3-ethenyl-N-ethyl-2-nitroaniline
CID 147627108
2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide
CID 80809375

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine (CID 80766771) is 1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine is CCNc1cccc(N(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is OYFGYGWFSXYRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-13-10-8-7-9-11(12(10)15(16)17)14(5-2)6-3/h7-9,13H,4-6H2,1-3H3.
What are the key properties of 1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine?
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80766771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).