3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine

C10H15N3O2 — CID 80774350

IUPAC3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
SMILESCCN(C)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O2/c1-4-12(3)9-7-5-6-8(11-2)10(9)13(14)15/h5-7,11H,4H2,1-3H3
InChIKeyXAVQHLQHSJZBBF-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.09
Rot. Bonds4

About 3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine

3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80774350) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
PubChem CID80774350
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
SMILESCCN(C)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O2/c1-4-12(3)9-7-5-6-8(11-2)10(9)13(14)15/h5-7,11H,4H2,1-3H3
InChIKeyXAVQHLQHSJZBBF-UHFFFAOYSA-N
XLogP2.09
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.09
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-[1-(dimethylamino)propan-2-yl]-3-N-ethyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 103192488
2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide
CID 80809375
2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile
CID 80754275
3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80762054
N-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine
CID 80820580
3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80799275
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779
3-hydrazinyl-N-methyl-2-nitro-N-pentylaniline
CID 80895010

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine (CID 80774350) is 3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine is CCN(C)c1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is XAVQHLQHSJZBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-4-12(3)9-7-5-6-8(11-2)10(9)13(14)15/h5-7,11H,4H2,1-3H3.
What are the key properties of 3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine?
3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 209.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80774350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).