4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol

C14H20N2O5 — CID 81133606

IUPAC4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol
SMILESO=[N+]([O-])c1ccc(OCCNCC2(O)CCOCC2)cc1
InChIInChI=1S/C14H20N2O5/c17-14(5-8-20-9-6-14)11-15-7-10-21-13-3-1-12(2-4-13)16(18)19/h1-4,15,17H,5-11H2
InChIKeyFKAHZWDEZXNAAZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.10
Rot. Bonds7

About 4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol

4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol (PubChem CID 81133606) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol
PubChem CID81133606
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol
SMILESO=[N+]([O-])c1ccc(OCCNCC2(O)CCOCC2)cc1
InChIInChI=1S/C14H20N2O5/c17-14(5-8-20-9-6-14)11-15-7-10-21-13-3-1-12(2-4-13)16(18)19/h1-4,15,17H,5-11H2
InChIKeyFKAHZWDEZXNAAZ-UHFFFAOYSA-N
XLogP1.10
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid
CID 103257012
N-[(1-methylcyclopentyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 63823349
2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine
CID 61032109
[1-[2-(4-nitrophenoxy)ethylamino]cyclopentyl]methanol
CID 62518469
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
N-[2-(4-nitrophenoxy)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106212599
1-[(2-phenoxyethylamino)methyl]cyclopentan-1-ol
CID 65111917
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol (CID 81133606) is 4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol is O=[N+]([O-])c1ccc(OCCNCC2(O)CCOCC2)cc1.
What is the InChIKey of 4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol?
The InChIKey is FKAHZWDEZXNAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c17-14(5-8-20-9-6-14)11-15-7-10-21-13-3-1-12(2-4-13)16(18)19/h1-4,15,17H,5-11H2.
What are the key properties of 4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol?
4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol has a molecular weight of 296.32 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol is sourced from PubChem (CID 81133606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).