N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline

C14H20N2O2 — CID 79859590

IUPACN-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline
SMILESCc1c(NC2CCCC2(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O2/c1-10-11(6-4-7-12(10)16(17)18)15-13-8-5-9-14(13,2)3/h4,6-7,13,15H,5,8-9H2,1-3H3
InChIKeyLWRKXPIBOAGYDX-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.89
Rot. Bonds3

About N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline

N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline (PubChem CID 79859590) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline
PubChem CID79859590
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline
SMILESCc1c(NC2CCCC2(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O2/c1-10-11(6-4-7-12(10)16(17)18)15-13-8-5-9-14(13,2)3/h4,6-7,13,15H,5,8-9H2,1-3H3
InChIKeyLWRKXPIBOAGYDX-UHFFFAOYSA-N
XLogP3.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2,2-dimethylcyclohexyl)-6-nitroaniline
CID 79870217
N-(2,2-dimethylcyclopentyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591798
3-[(2,2-dimethylcyclopentyl)amino]-2-methylbenzamide
CID 79860471
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline
CID 83005716
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline
CID 79828572
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
N-(2-ethylcyclohexyl)-2-methyl-3-nitroaniline
CID 63541805
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline?
The IUPAC name of N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline (CID 79859590) is N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline?
The canonical SMILES for N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline is Cc1c(NC2CCCC2(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline?
The InChIKey is LWRKXPIBOAGYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-11(6-4-7-12(10)16(17)18)15-13-8-5-9-14(13,2)3/h4,6-7,13,15H,5,8-9H2,1-3H3.
What are the key properties of N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline?
N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline has a molecular weight of 248.33 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline is sourced from PubChem (CID 79859590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).