2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol

C12H18N2O5 — CID 63060105

IUPAC2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
SMILESCOCCNCc1ccc([N+](=O)[O-])c(OCCO)c1
InChIInChI=1S/C12H18N2O5/c1-18-6-4-13-9-10-2-3-11(14(16)17)12(8-10)19-7-5-15/h2-3,8,13,15H,4-7,9H2,1H3
InChIKeyPRSHWUBHTZRRFP-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.70
Rot. Bonds9

About 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol

2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol (PubChem CID 63060105) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol.

Molecular Properties

Compound Name2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
PubChem CID63060105
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
SMILESCOCCNCc1ccc([N+](=O)[O-])c(OCCO)c1
InChIInChI=1S/C12H18N2O5/c1-18-6-4-13-9-10-2-3-11(14(16)17)12(8-10)19-7-5-15/h2-3,8,13,15H,4-7,9H2,1H3
InChIKeyPRSHWUBHTZRRFP-UHFFFAOYSA-N
XLogP0.70
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.70
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

2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 114471629
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
CID 63060469
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile
CID 63058860
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116916
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol?
The IUPAC name of 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol (CID 63060105) is 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol.
What is the SMILES notation for 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol?
The canonical SMILES for 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol is COCCNCc1ccc([N+](=O)[O-])c(OCCO)c1.
What is the InChIKey of 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol?
The InChIKey is PRSHWUBHTZRRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-18-6-4-13-9-10-2-3-11(14(16)17)12(8-10)19-7-5-15/h2-3,8,13,15H,4-7,9H2,1H3.
What are the key properties of 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol?
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol has a molecular weight of 270.28 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol is sourced from PubChem (CID 63060105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).