N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline

C16H24N2O3 — CID 80733139

IUPACN-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCCC2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3/c1-2-21-16-11-14(10-15(12-16)18(19)20)17-9-8-13-6-4-3-5-7-13/h10-13,17H,2-9H2,1H3
InChIKeyXKDGVJDZXCJPAC-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.38
Rot. Bonds7

About N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline

N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline (PubChem CID 80733139) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline.

Molecular Properties

Compound NameN-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
PubChem CID80733139
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCCC2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3/c1-2-21-16-11-14(10-15(12-16)18(19)20)17-9-8-13-6-4-3-5-7-13/h10-13,17H,2-9H2,1H3
InChIKeyXKDGVJDZXCJPAC-UHFFFAOYSA-N
XLogP4.38
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.38
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

3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
CID 80744511
3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973578
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 81041643
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
CID 103354034

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline?
The IUPAC name of N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline (CID 80733139) is N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline.
What is the SMILES notation for N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline?
The canonical SMILES for N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline is CCOc1cc(NCCC2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline?
The InChIKey is XKDGVJDZXCJPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-21-16-11-14(10-15(12-16)18(19)20)17-9-8-13-6-4-3-5-7-13/h10-13,17H,2-9H2,1H3.
What are the key properties of N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline?
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline has a molecular weight of 292.38 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline is sourced from PubChem (CID 80733139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).