4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline

C14H20N2O4 — CID 82835137

IUPAC4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
SMILESCCOc1ccc(NCC2CCC(C)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-3-19-11-6-7-13(14(8-11)16(17)18)15-9-12-5-4-10(2)20-12/h6-8,10,12,15H,3-5,9H2,1-2H3
InChIKeyYUEMLKWABLVZQX-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.97
Rot. Bonds6

About 4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline

4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline (PubChem CID 82835137) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
PubChem CID82835137
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
SMILESCCOc1ccc(NCC2CCC(C)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-3-19-11-6-7-13(14(8-11)16(17)18)15-9-12-5-4-10(2)20-12/h6-8,10,12,15H,3-5,9H2,1-2H3
InChIKeyYUEMLKWABLVZQX-UHFFFAOYSA-N
XLogP2.97
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 63740388
4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline
CID 62657724
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
CID 82834000
4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
CID 60780992
N-(4-ethoxy-2-nitrophenyl)-1-methylpiperidin-4-amine
CID 60780977
N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline
CID 82836087
4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline
CID 66411361
[3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
CID 175451018
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline (CID 82835137) is 4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline is CCOc1ccc(NCC2CCC(C)O2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline?
The InChIKey is YUEMLKWABLVZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-19-11-6-7-13(14(8-11)16(17)18)15-9-12-5-4-10(2)20-12/h6-8,10,12,15H,3-5,9H2,1-2H3.
What are the key properties of 4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline?
4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline has a molecular weight of 280.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 82835137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).