4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline

C14H22N2O4 — CID 62195676

IUPAC4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
SMILESCCCNc1ccc(COCCOCC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-3-7-15-13-6-5-12(10-14(13)16(17)18)11-20-9-8-19-4-2/h5-6,10,15H,3-4,7-9,11H2,1-2H3
InChIKeyZOLMXLBBBRPQKQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.97
Rot. Bonds10

About 4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline

4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline (PubChem CID 62195676) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline.

Molecular Properties

Compound Name4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
PubChem CID62195676
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
SMILESCCCNc1ccc(COCCOCC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-3-7-15-13-6-5-12(10-14(13)16(17)18)11-20-9-8-19-4-2/h5-6,10,15H,3-4,7-9,11H2,1-2H3
InChIKeyZOLMXLBBBRPQKQ-UHFFFAOYSA-N
XLogP2.97
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.97
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

4-(cyclopropylmethoxymethyl)-2-nitro-N-propylaniline
CID 55044979
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide
CID 62186883
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
[4-(hexoxymethyl)-2-nitrophenyl]hydrazine
CID 62245077
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 63008996
ethyl 2-[[3-nitro-4-(propylamino)phenyl]methylsulfanyl]acetate
CID 62187907
[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine
CID 66225464
[2-nitro-4-(2-propan-2-yloxyethoxymethyl)phenyl]hydrazine
CID 62245442

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline?
The IUPAC name of 4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline (CID 62195676) is 4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline.
What is the SMILES notation for 4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline?
The canonical SMILES for 4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline is CCCNc1ccc(COCCOCC)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline?
The InChIKey is ZOLMXLBBBRPQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-7-15-13-6-5-12(10-14(13)16(17)18)11-20-9-8-19-4-2/h5-6,10,15H,3-4,7-9,11H2,1-2H3.
What are the key properties of 4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline?
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline has a molecular weight of 282.34 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline is sourced from PubChem (CID 62195676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).