N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline

C16H22N2O3 — CID 80731945

IUPACN-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCC(C2CC2)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O3/c1-2-21-15-8-13(7-14(9-15)18(19)20)17-10-16(11-3-4-11)12-5-6-12/h7-9,11-12,16-17H,2-6,10H2,1H3
InChIKeyOORDAAPULAYDAI-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.84
Rot. Bonds8

About N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline

N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline (PubChem CID 80731945) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
PubChem CID80731945
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC NameN-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCC(C2CC2)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O3/c1-2-21-15-8-13(7-14(9-15)18(19)20)17-10-16(11-3-4-11)12-5-6-12/h7-9,11-12,16-17H,2-6,10H2,1H3
InChIKeyOORDAAPULAYDAI-UHFFFAOYSA-N
XLogP3.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.84
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

1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 81041643
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline?
The IUPAC name of N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline (CID 80731945) is N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline.
What is the SMILES notation for N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline?
The canonical SMILES for N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline is CCOc1cc(NCC(C2CC2)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline?
The InChIKey is OORDAAPULAYDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-21-15-8-13(7-14(9-15)18(19)20)17-10-16(11-3-4-11)12-5-6-12/h7-9,11-12,16-17H,2-6,10H2,1H3.
What are the key properties of N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline?
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline has a molecular weight of 290.36 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline is sourced from PubChem (CID 80731945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).