N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline

C15H22N2O4 — CID 83005716

IUPACN-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline
SMILESCOc1cc(NC2CCCC2(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H22N2O4/c1-15(2)7-5-6-14(15)16-10-8-12(20-3)13(21-4)9-11(10)17(18)19/h8-9,14,16H,5-7H2,1-4H3
InChIKeyPLKQTBSXXBUZJF-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.60
Rot. Bonds5

About N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline

N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline (PubChem CID 83005716) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline
PubChem CID83005716
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline
SMILESCOc1cc(NC2CCCC2(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H22N2O4/c1-15(2)7-5-6-14(15)16-10-8-12(20-3)13(21-4)9-11(10)17(18)19/h8-9,14,16H,5-7H2,1-4H3
InChIKeyPLKQTBSXXBUZJF-UHFFFAOYSA-N
XLogP3.60
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-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

N-(2,2-dimethylcyclopentyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591798
N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline
CID 79859590
N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline
CID 79828572
[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol
CID 106361972
N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine
CID 83004062
N-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79870600
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79871418
N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline
CID 79870902

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline?
The IUPAC name of N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline (CID 83005716) is N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline?
The canonical SMILES for N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline is COc1cc(NC2CCCC2(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline?
The InChIKey is PLKQTBSXXBUZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2)7-5-6-14(15)16-10-8-12(20-3)13(21-4)9-11(10)17(18)19/h8-9,14,16H,5-7H2,1-4H3.
What are the key properties of N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline?
N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline has a molecular weight of 294.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline is sourced from PubChem (CID 83005716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).