2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride

C13H22ClN3O5 — CID 71587861

IUPAC2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride
SMILESCOCCNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H21N3O5.ClH/c1-21-9-4-14-12-3-2-11(10-13(12)16(19)20)15(5-7-17)6-8-18;/h2-3,10,14,17-18H,4-9H2,1H3;1H
InChIKeyGTMWPZKEYRLDJV-UHFFFAOYSA-N
MW335.79 g/mol
LogP0.87
Rot. Bonds10

About 2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride

2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride (PubChem CID 71587861) has the molecular formula C13H22ClN3O5 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride
PubChem CID71587861
Molecular FormulaC13H22ClN3O5
Molecular Weight335.79 g/mol
Exact Mass335.12
IUPAC Name2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride
SMILESCOCCNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H21N3O5.ClH/c1-21-9-4-14-12-3-2-11(10-13(12)16(19)20)15(5-7-17)6-8-18;/h2-3,10,14,17-18H,4-9H2,1H3;1H
InChIKeyGTMWPZKEYRLDJV-UHFFFAOYSA-N
XLogP0.87
TPSA108.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

HC Blue 1
CID 17734
HC Blue 2
CID 36383
HC Red 3
CID 3465817
HC Yellow No. 2
CID 78637
N-(2,4-Dinitrophenyl)-L-serine
CID 96800
N-(2,4-Dinitrophenyl)glycine
CID 14135
HC Yellow 5
CID 3648504
HC Red 7
CID 5484089
N-ethyl-2,4-dinitroaniline
CID 77454
2-((2-Amino-4-nitrophenyl)amino)-2-(hydroxymethyl)-1,3-propanediol
CID 5484182
N-Butyl-2,4-dinitroaniline
CID 260939
N,N'-Bis(2-hydroxyethyl)-2-nitro-p-phenylenediamine
CID 5488740

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride (CID 71587861) is 2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride is COCCNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride?
The InChIKey is GTMWPZKEYRLDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5.ClH/c1-21-9-4-14-12-3-2-11(10-13(12)16(19)20)15(5-7-17)6-8-18;/h2-3,10,14,17-18H,4-9H2,1H3;1H.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride?
2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride has a molecular weight of 335.79 g/mol, XLogP of 0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol;hydrochloride is sourced from PubChem (CID 71587861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).