3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline

C14H21N3O2 — CID 80791595

IUPAC3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline
SMILESCCCNc1cc(N2CCCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-3-6-15-12-8-13(10-14(9-12)17(18)19)16-7-4-5-11(16)2/h8-11,15H,3-7H2,1-2H3
InChIKeyAIOIYOXTMWUNKQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.41
Rot. Bonds5

About 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline

3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline (PubChem CID 80791595) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline.

Molecular Properties

Compound Name3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline
PubChem CID80791595
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline
SMILESCCCNc1cc(N2CCCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-3-6-15-12-8-13(10-14(9-12)17(18)19)16-7-4-5-11(16)2/h8-11,15H,3-7H2,1-2H3
InChIKeyAIOIYOXTMWUNKQ-UHFFFAOYSA-N
XLogP3.41
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline 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

N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
CID 80766851
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491
3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline
CID 80808279
3-(3-methoxypiperidin-1-yl)-5-nitro-N-propylaniline
CID 102971672
N-ethyl-3-nitro-5-(2-propylpiperidin-1-yl)aniline
CID 83045065
3-nitro-N-propyl-5-thiomorpholin-4-ylaniline
CID 80764613
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one
CID 80827637
3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 107415830
3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 114542063
2-[[3-nitro-5-(propylamino)anilino]methyl]cyclopentan-1-ol
CID 80832379
N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline
CID 80855819

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline?
The IUPAC name of 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline (CID 80791595) is 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline.
What is the SMILES notation for 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline?
The canonical SMILES for 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline is CCCNc1cc(N2CCCC2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline?
The InChIKey is AIOIYOXTMWUNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-6-15-12-8-13(10-14(9-12)17(18)19)16-7-4-5-11(16)2/h8-11,15H,3-7H2,1-2H3.
What are the key properties of 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline?
3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline has a molecular weight of 263.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline is sourced from PubChem (CID 80791595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).