2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol

C13H20N4O3 — CID 7084077

IUPAC2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])c(NCCO)c2)CCN1
InChIInChI=1S/C13H20N4O3/c1-10-9-16(6-4-14-10)11-2-3-13(17(19)20)12(8-11)15-5-7-18/h2-3,8,10,14-15,18H,4-7,9H2,1H3/t10-/m1/s1
InChIKeyLWKATNRNJGJLAS-SNVBAGLBSA-N
MW280.33 g/mol
LogP0.80
Rot. Bonds5

About 2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol

2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol (PubChem CID 7084077) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol
PubChem CID7084077
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])c(NCCO)c2)CCN1
InChIInChI=1S/C13H20N4O3/c1-10-9-16(6-4-14-10)11-2-3-13(17(19)20)12(8-11)15-5-7-18/h2-3,8,10,14-15,18H,4-7,9H2,1H3/t10-/m1/s1
InChIKeyLWKATNRNJGJLAS-SNVBAGLBSA-N
XLogP0.80
TPSA90.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
CID 44658972
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867456
N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline
CID 2848518
N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 68758984
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
CID 7111564
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390
N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline
CID 7069040
5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
CID 7103878
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol?
The IUPAC name of 2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol (CID 7084077) is 2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol.
What is the SMILES notation for 2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol?
The canonical SMILES for 2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol is C[C@@H]1CN(c2ccc([N+](=O)[O-])c(NCCO)c2)CCN1.
What is the InChIKey of 2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol?
The InChIKey is LWKATNRNJGJLAS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-9-16(6-4-14-10)11-2-3-13(17(19)20)12(8-11)15-5-7-18/h2-3,8,10,14-15,18H,4-7,9H2,1H3/t10-/m1/s1.
What are the key properties of 2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol?
2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol has a molecular weight of 280.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol is sourced from PubChem (CID 7084077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).