N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline

C16H24N2O3 — CID 80732628

IUPACN-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NC2CCC(C)(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3/c1-4-21-15-10-13(9-14(11-15)18(19)20)17-12-5-7-16(2,3)8-6-12/h9-12,17H,4-8H2,1-3H3
InChIKeyYTQQMHBODTUUIS-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.37
Rot. Bonds5

About N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline

N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline (PubChem CID 80732628) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
PubChem CID80732628
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NC2CCC(C)(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3/c1-4-21-15-10-13(9-14(11-15)18(19)20)17-12-5-7-16(2,3)8-6-12/h9-12,17H,4-8H2,1-3H3
InChIKeyYTQQMHBODTUUIS-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-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
CID 80724323
3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione
CID 80732041
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
CID 80744511
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80724445
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
CID 103354034
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline (CID 80732628) is N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline is CCOc1cc(NC2CCC(C)(C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline?
The InChIKey is YTQQMHBODTUUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-21-15-10-13(9-14(11-15)18(19)20)17-12-5-7-16(2,3)8-6-12/h9-12,17H,4-8H2,1-3H3.
What are the key properties of N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline?
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-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-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline is sourced from PubChem (CID 80732628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).