2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol

C11H17N3O4 — CID 80827179

IUPAC2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
SMILESCNc1cc(NCCOCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4/c1-12-9-6-10(8-11(7-9)14(16)17)13-2-4-18-5-3-15/h6-8,12-13,15H,2-5H2,1H3
InChIKeyVKVCFMPVROQHLT-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.06
Rot. Bonds8

About 2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol

2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol (PubChem CID 80827179) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
PubChem CID80827179
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
SMILESCNc1cc(NCCOCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4/c1-12-9-6-10(8-11(7-9)14(16)17)13-2-4-18-5-3-15/h6-8,12-13,15H,2-5H2,1H3
InChIKeyVKVCFMPVROQHLT-UHFFFAOYSA-N
XLogP1.06
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.06
H-Bond Donors ≤ 53
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-[2-(3-fluoro-5-nitroanilino)ethoxy]ethanol
CID 62498468
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]acetamide
CID 106241889
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
methyl 2-[3-(methylamino)-5-nitroanilino]acetate
CID 80778005
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol?
The IUPAC name of 2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol (CID 80827179) is 2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol is CNc1cc(NCCOCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol?
The InChIKey is VKVCFMPVROQHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-12-9-6-10(8-11(7-9)14(16)17)13-2-4-18-5-3-15/h6-8,12-13,15H,2-5H2,1H3.
What are the key properties of 2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol?
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol has a molecular weight of 255.27 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol is sourced from PubChem (CID 80827179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).