4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline

C14H20N2O4 — CID 63740388

IUPAC4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
SMILESCCOc1ccc(NCC2CCCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-2-20-12-5-6-13(14(8-12)16(17)18)15-9-11-4-3-7-19-10-11/h5-6,8,11,15H,2-4,7,9-10H2,1H3
InChIKeyMAWLVJOPPXYIMT-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.83
Rot. Bonds6

About 4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline

4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline (PubChem CID 63740388) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
PubChem CID63740388
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
SMILESCCOc1ccc(NCC2CCCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-2-20-12-5-6-13(14(8-12)16(17)18)15-9-11-4-3-7-19-10-11/h5-6,8,11,15H,2-4,7,9-10H2,1H3
InChIKeyMAWLVJOPPXYIMT-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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

2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873
4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82835137
4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline
CID 62657724
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 66100039
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
5-methyl-4-nitro-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 83269750

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline (CID 63740388) is 4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline is CCOc1ccc(NCC2CCCOC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline?
The InChIKey is MAWLVJOPPXYIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-20-12-5-6-13(14(8-12)16(17)18)15-9-11-4-3-7-19-10-11/h5-6,8,11,15H,2-4,7,9-10H2,1H3.
What are the key properties of 4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline?
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline has a molecular weight of 280.32 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 63740388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).