3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline

C14H22N2O4 — CID 104695257

IUPAC3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
SMILESCCOc1cccc(NCCOCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-20-13-7-5-6-12(14(13)16(17)18)15-8-9-19-10-11(2)3/h5-7,11,15H,4,8-10H2,1-3H3
InChIKeyYPVXLVCNNBQGNK-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.08
Rot. Bonds9

About 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline

3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline (PubChem CID 104695257) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
PubChem CID104695257
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
SMILESCCOc1cccc(NCCOCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-20-13-7-5-6-12(14(13)16(17)18)15-8-9-19-10-11(2)3/h5-7,11,15H,4,8-10H2,1-3H3
InChIKeyYPVXLVCNNBQGNK-UHFFFAOYSA-N
XLogP3.08
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.08
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'}

Analyze 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 103081344
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 104917558
2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104695647
1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973218
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline
CID 103491567
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol
CID 106350546

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline?
The IUPAC name of 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline (CID 104695257) is 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline is CCOc1cccc(NCCOCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline?
The InChIKey is YPVXLVCNNBQGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-20-13-7-5-6-12(14(13)16(17)18)15-8-9-19-10-11(2)3/h5-7,11,15H,4,8-10H2,1-3H3.
What are the key properties of 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline?
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline has a molecular weight of 282.34 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline is sourced from PubChem (CID 104695257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).