2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline

C15H25N3O3 — CID 107351326

IUPAC2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
SMILESCCNc1c(CN(CC)CCOCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-4-16-15-13(8-7-9-14(15)18(19)20)12-17(5-2)10-11-21-6-3/h7-9,16H,4-6,10-12H2,1-3H3
InChIKeyQDMSNSWHDWMBAL-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.88
Rot. Bonds10

About 2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline

2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline (PubChem CID 107351326) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline.

Molecular Properties

Compound Name2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
PubChem CID107351326
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
SMILESCCNc1c(CN(CC)CCOCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-4-16-15-13(8-7-9-14(15)18(19)20)12-17(5-2)10-11-21-6-3/h7-9,16H,4-6,10-12H2,1-3H3
InChIKeyQDMSNSWHDWMBAL-UHFFFAOYSA-N
XLogP2.88
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-4-nitroaniline
CID 63691754
N-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107350896
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686
N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 107351214
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline
CID 89114186

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline?
The IUPAC name of 2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline (CID 107351326) is 2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline.
What is the SMILES notation for 2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline?
The canonical SMILES for 2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline is CCNc1c(CN(CC)CCOCC)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline?
The InChIKey is QDMSNSWHDWMBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-16-15-13(8-7-9-14(15)18(19)20)12-17(5-2)10-11-21-6-3/h7-9,16H,4-6,10-12H2,1-3H3.
What are the key properties of 2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline?
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline has a molecular weight of 295.38 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline is sourced from PubChem (CID 107351326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).