3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline

C16H24N2O3 — CID 80731706

IUPAC3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
SMILESCCOc1cc(NCC2CCC(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3/c1-3-21-16-9-14(8-15(10-16)18(19)20)17-11-13-6-4-12(2)5-7-13/h8-10,12-13,17H,3-7,11H2,1-2H3
InChIKeySYBXRMZTUDHDGX-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.23
Rot. Bonds6

About 3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline

3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline (PubChem CID 80731706) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
PubChem CID80731706
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
SMILESCCOc1cc(NCC2CCC(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3/c1-3-21-16-9-14(8-15(10-16)18(19)20)17-11-13-6-4-12(2)5-7-13/h8-10,12-13,17H,3-7,11H2,1-2H3
InChIKeySYBXRMZTUDHDGX-UHFFFAOYSA-N
XLogP4.23
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.23
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-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 55224773
N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 81041643
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 107415830
1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline?
The IUPAC name of 3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline (CID 80731706) is 3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline is CCOc1cc(NCC2CCC(C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline?
The InChIKey is SYBXRMZTUDHDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-21-16-9-14(8-15(10-16)18(19)20)17-11-13-6-4-12(2)5-7-13/h8-10,12-13,17H,3-7,11H2,1-2H3.
What are the key properties of 3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline?
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline has a molecular weight of 292.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline is sourced from PubChem (CID 80731706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).