N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline

C16H24N2O3 — CID 79870902

IUPACN-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NC2CCCCC2(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-4-21-14-11-12(8-9-13(14)18(19)20)17-15-7-5-6-10-16(15,2)3/h8-9,11,15,17H,4-7,10H2,1-3H3
InChIKeyFYNIMQWECKSWHE-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.37
Rot. Bonds5

About N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline

N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline (PubChem CID 79870902) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline
PubChem CID79870902
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NC2CCCCC2(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-4-21-14-11-12(8-9-13(14)18(19)20)17-15-7-5-6-10-16(15,2)3/h8-9,11,15,17H,4-7,10H2,1-3H3
InChIKeyFYNIMQWECKSWHE-UHFFFAOYSA-N
XLogP4.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.37
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'}

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Related Compounds

N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377605
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
3-chloro-N-(2,2-dimethylcyclopentyl)-4-ethoxyaniline
CID 79860269
[5-[(2,2-dimethylcyclopentyl)amino]-2-ethoxyphenyl]methanol
CID 79860686
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline
CID 80527892
N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
CID 63669905
5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one
CID 64667397
3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine
CID 63670571
2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 63887031

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline?
The IUPAC name of N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline (CID 79870902) is N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline?
The canonical SMILES for N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline is CCOc1cc(NC2CCCCC2(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline?
The InChIKey is FYNIMQWECKSWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-21-14-11-12(8-9-13(14)18(19)20)17-15-7-5-6-10-16(15,2)3/h8-9,11,15,17H,4-7,10H2,1-3H3.
What are the key properties of N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline?
N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline has a molecular weight of 292.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline is sourced from PubChem (CID 79870902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).