3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

C13H21N3O3 — CID 80813774

IUPAC3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NC(C)COCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-4-14-11-6-12(8-13(7-11)16(17)18)15-10(3)9-19-5-2/h6-8,10,14-15H,4-5,9H2,1-3H3
InChIKeyYUXVXEPPEYWVRK-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.86
Rot. Bonds8

About 3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80813774) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80813774
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NC(C)COCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-4-14-11-6-12(8-13(7-11)16(17)18)15-10(3)9-19-5-2/h6-8,10,14-15H,4-5,9H2,1-3H3
InChIKeyYUXVXEPPEYWVRK-UHFFFAOYSA-N
XLogP2.86
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
CID 80725255
N-ethyl-3-(2-methylpropoxy)-5-nitroaniline
CID 80860634
2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide
CID 80803534
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80801597
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749193
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
N-ethyl-3-nitro-5-pentan-2-yloxyaniline
CID 102989295
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80813774) is 3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(NC(C)COCC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is YUXVXEPPEYWVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-14-11-6-12(8-13(7-11)16(17)18)15-10(3)9-19-5-2/h6-8,10,14-15H,4-5,9H2,1-3H3.
What are the key properties of 3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80813774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).