(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride

C13H20ClN3O4 — CID 171182985

IUPAC(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
SMILESCOc1ccc([C@@H](CO)N2CCNCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O4.ClH/c1-20-13-3-2-10(8-11(13)16(18)19)12(9-17)15-6-4-14-5-7-15;/h2-3,8,12,14,17H,4-7,9H2,1H3;1H/t12-;/m1./s1
InChIKeySHQSXNPVEACLEG-UTONKHPSSA-N
MW317.77 g/mol
LogP0.96
Rot. Bonds5

About (2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride

(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride (PubChem CID 171182985) has the molecular formula C13H20ClN3O4 and a molecular weight of 317.77 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
PubChem CID171182985
Molecular FormulaC13H20ClN3O4
Molecular Weight317.77 g/mol
Exact Mass317.11
IUPAC Name(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
SMILESCOc1ccc([C@@H](CO)N2CCNCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O4.ClH/c1-20-13-3-2-10(8-11(13)16(18)19)12(9-17)15-6-4-14-5-7-15;/h2-3,8,12,14,17H,4-7,9H2,1H3;1H/t12-;/m1./s1
InChIKeySHQSXNPVEACLEG-UTONKHPSSA-N
XLogP0.96
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 50.96
H-Bond Donors ≤ 52
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

(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189524
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630
1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171276026
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
(2S)-2-(3,4-dimethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182890
(2R)-2-(3,4-dimethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183326
(2R)-2-(4-chloro-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183496
(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171183501
1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171288633
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
[4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171183530

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride?
The IUPAC name of (2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride (CID 171182985) is (2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride.
What is the SMILES notation for (2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride?
The canonical SMILES for (2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride is COc1ccc([C@@H](CO)N2CCNCC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride?
The InChIKey is SHQSXNPVEACLEG-UTONKHPSSA-N. The full InChI is InChI=1S/C13H19N3O4.ClH/c1-20-13-3-2-10(8-11(13)16(18)19)12(9-17)15-6-4-14-5-7-15;/h2-3,8,12,14,17H,4-7,9H2,1H3;1H/t12-;/m1./s1.
What are the key properties of (2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride?
(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride has a molecular weight of 317.77 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride is sourced from PubChem (CID 171182985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).