3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline

C12H18N2O4 — CID 103491567

IUPAC3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline
SMILESCCOCC(C)Oc1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-4-17-8-9(2)18-11-7-5-6-10(13-3)12(11)14(15)16/h5-7,9,13H,4,8H2,1-3H3
InChIKeyASACLXUGBPZRGQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.44
Rot. Bonds7

About 3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline

3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline (PubChem CID 103491567) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline
PubChem CID103491567
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline
SMILESCCOCC(C)Oc1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-4-17-8-9(2)18-11-7-5-6-10(13-3)12(11)14(15)16/h5-7,9,13H,4,8H2,1-3H3
InChIKeyASACLXUGBPZRGQ-UHFFFAOYSA-N
XLogP2.44
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
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'}

Analyze 3-(1-ethoxypropan-2-yloxy)-N-methyl-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-hexoxy-N-methyl-2-nitroaniline
CID 80860852
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80802971
3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80774350
N-(1-ethoxypropan-2-yl)-3-(ethylamino)-2-nitrobenzamide
CID 115548743
3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
CID 80881578
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
3-but-3-yn-2-yloxy-2-nitro-N-propylaniline
CID 106795368
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
N-methyl-2,3-dinitroaniline
CID 12620251
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-N-[1-(dimethylamino)propan-2-yl]-3-N-ethyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 103192488

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline?
The IUPAC name of 3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline (CID 103491567) is 3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline is CCOCC(C)Oc1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline?
The InChIKey is ASACLXUGBPZRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-17-8-9(2)18-11-7-5-6-10(13-3)12(11)14(15)16/h5-7,9,13H,4,8H2,1-3H3.
What are the key properties of 3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline?
3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline has a molecular weight of 254.29 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxypropan-2-yloxy)-N-methyl-2-nitroaniline is sourced from PubChem (CID 103491567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).