2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride

C13H21ClN4O3 — CID 44658972

IUPAC2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCCO)c2)CC1.[Cl-]
InChIInChI=1S/C13H20N4O3.ClH/c1-15-5-7-16(8-6-15)11-2-3-13(17(19)20)12(10-11)14-4-9-18;/h2-3,10,14,18H,4-9H2,1H3;1H
InChIKeyPEWJRGYAYWQAHX-UHFFFAOYSA-N
MW316.79 g/mol
LogP-3.66
Rot. Bonds5

About 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride

2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride (PubChem CID 44658972) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride.

Molecular Properties

Compound Name2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
PubChem CID44658972
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Name2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCCO)c2)CC1.[Cl-]
InChIInChI=1S/C13H20N4O3.ClH/c1-15-5-7-16(8-6-15)11-2-3-13(17(19)20)12(10-11)14-4-9-18;/h2-3,10,14,18H,4-9H2,1H3;1H
InChIKeyPEWJRGYAYWQAHX-UHFFFAOYSA-N
XLogP-3.66
TPSA83.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 5-3.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol
CID 7084077
N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7103965
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol
CID 7122386
N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine
CID 7316821
N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7319783
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390
N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087
2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
CID 2916761
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride?
The IUPAC name of 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride (CID 44658972) is 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride.
What is the SMILES notation for 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride?
The canonical SMILES for 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride is C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCCO)c2)CC1.[Cl-].
What is the InChIKey of 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride?
The InChIKey is PEWJRGYAYWQAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3.ClH/c1-15-5-7-16(8-6-15)11-2-3-13(17(19)20)12(10-11)14-4-9-18;/h2-3,10,14,18H,4-9H2,1H3;1H.
What are the key properties of 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride?
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride has a molecular weight of 316.79 g/mol, XLogP of -3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride is sourced from PubChem (CID 44658972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).