3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline

C13H19N3O4 — CID 103541919

IUPAC3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(N2CC(OC)C(OC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-14-9-5-4-6-10(13(9)16(17)18)15-7-11(19-2)12(8-15)20-3/h4-6,11-12,14H,7-8H2,1-3H3
InChIKeyUKOBSBNLSPQTTP-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.49
Rot. Bonds5

About 3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline

3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline (PubChem CID 103541919) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline
PubChem CID103541919
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(N2CC(OC)C(OC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-14-9-5-4-6-10(13(9)16(17)18)15-7-11(19-2)12(8-15)20-3/h4-6,11-12,14H,7-8H2,1-3H3
InChIKeyUKOBSBNLSPQTTP-UHFFFAOYSA-N
XLogP1.49
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3,4-dimethoxypyrrolidin-1-yl)-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-(3,5-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80767775
N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine
CID 80828406
N-methyl-2-nitro-3-thiomorpholin-4-ylaniline
CID 80764698
3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 107396329
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline
CID 80751448
1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol
CID 106674514
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
CID 80764910
3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80822303
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
CID 82751240
3-(2,6-dimethylmorpholin-4-yl)-2-nitro-N-propylaniline
CID 80749761
[3-(3-methylpyrrolidin-1-yl)-2-nitrophenyl]hydrazine
CID 80898807
N-methyl-2,3-dinitroaniline
CID 12620251

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline?
The IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline (CID 103541919) is 3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline is CNc1cccc(N2CC(OC)C(OC)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline?
The InChIKey is UKOBSBNLSPQTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-14-9-5-4-6-10(13(9)16(17)18)15-7-11(19-2)12(8-15)20-3/h4-6,11-12,14H,7-8H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline?
3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline has a molecular weight of 281.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 103541919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).