3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline

C14H21N3O2 — CID 80822303

IUPAC3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(N2CCCC(C)C2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10-6-5-9-16(11(10)2)13-8-4-7-12(15-3)14(13)17(18)19/h4,7-8,10-11,15H,5-6,9H2,1-3H3
InChIKeyNCRINOYWBNTUEA-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.26
Rot. Bonds3

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

3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline (PubChem CID 80822303) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
PubChem CID80822303
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(N2CCCC(C)C2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10-6-5-9-16(11(10)2)13-8-4-7-12(15-3)14(13)17(18)19/h4,7-8,10-11,15H,5-6,9H2,1-3H3
InChIKeyNCRINOYWBNTUEA-UHFFFAOYSA-N
XLogP3.26
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.26
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-(2,3-dimethylpiperidin-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-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
CID 82751240
N-methyl-2-nitro-3-thiomorpholin-4-ylaniline
CID 80764698
N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
CID 80834373
N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine
CID 80828406
N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline
CID 80789876
3-(3,5-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80767775
N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline
CID 80767175
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline
CID 80751448
3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline
CID 103541919
3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione
CID 80833167
N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114597876
[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 115548215

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline?
The IUPAC name of 3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline (CID 80822303) is 3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline is CNc1cccc(N2CCCC(C)C2C)c1[N+](=O)[O-].
What is the InChIKey of 3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline?
The InChIKey is NCRINOYWBNTUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-6-5-9-16(11(10)2)13-8-4-7-12(15-3)14(13)17(18)19/h4,7-8,10-11,15H,5-6,9H2,1-3H3.
What are the key properties of 3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline?
3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 80822303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).