1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol

C14H22N2O6 — CID 121284116

IUPAC1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol
SMILESCNCc1cccc([N+](=O)[O-])c1OCCOCCOC(C)O
InChIInChI=1S/C14H22N2O6/c1-11(17)21-8-6-20-7-9-22-14-12(10-15-2)4-3-5-13(14)16(18)19/h3-5,11,15,17H,6-10H2,1-2H3
InChIKeyQDZVPNXEOHKBKZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.06
Rot. Bonds11

About 1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol

1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol (PubChem CID 121284116) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol
PubChem CID121284116
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol
SMILESCNCc1cccc([N+](=O)[O-])c1OCCOCCOC(C)O
InChIInChI=1S/C14H22N2O6/c1-11(17)21-8-6-20-7-9-22-14-12(10-15-2)4-3-5-13(14)16(18)19/h3-5,11,15,17H,6-10H2,1-2H3
InChIKeyQDZVPNXEOHKBKZ-UHFFFAOYSA-N
XLogP1.06
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol (CID 121284116) is 1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol is CNCc1cccc([N+](=O)[O-])c1OCCOCCOC(C)O.
What is the InChIKey of 1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol?
The InChIKey is QDZVPNXEOHKBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-11(17)21-8-6-20-7-9-22-14-12(10-15-2)4-3-5-13(14)16(18)19/h3-5,11,15,17H,6-10H2,1-2H3.
What are the key properties of 1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol?
1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol has a molecular weight of 314.34 g/mol, XLogP of 1.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 121284116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).