4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium

C14H21N2O4+ — CID 2297611

IUPAC4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
SMILESCc1cc(OCCC[NH+]2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-12-11-13(3-4-14(12)16(17)18)20-8-2-5-15-6-9-19-10-7-15/h3-4,11H,2,5-10H2,1H3/p+1
InChIKeyYPNFEMBSRIUPTQ-UHFFFAOYSA-O
MW281.33 g/mol
LogP0.59
Rot. Bonds6

About 4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium

4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium (PubChem CID 2297611) has the molecular formula C14H21N2O4+ and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
PubChem CID2297611
Molecular FormulaC14H21N2O4+
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
SMILESCc1cc(OCCC[NH+]2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-12-11-13(3-4-14(12)16(17)18)20-8-2-5-15-6-9-19-10-7-15/h3-4,11H,2,5-10H2,1H3/p+1
InChIKeyYPNFEMBSRIUPTQ-UHFFFAOYSA-O
XLogP0.59
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2181659
(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium
CID 7412650
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118
4-[3-(3-chlorophenoxy)propyl]morpholin-4-ium chloride
CID 110175302
3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8978225

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium?
The IUPAC name of 4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium (CID 2297611) is 4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium.
What is the SMILES notation for 4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium?
The canonical SMILES for 4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium is Cc1cc(OCCC[NH+]2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium?
The InChIKey is YPNFEMBSRIUPTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O4/c1-12-11-13(3-4-14(12)16(17)18)20-8-2-5-15-6-9-19-10-7-15/h3-4,11H,2,5-10H2,1H3/p+1.
What are the key properties of 4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium?
4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium has a molecular weight of 281.33 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium is sourced from PubChem (CID 2297611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).