1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride

C12H19Cl2N3O2 — CID 171285206

IUPAC1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESC[C@H](c1ccc([N+](=O)[O-])cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H17N3O2.2ClH/c1-10(14-8-6-13-7-9-14)11-2-4-12(5-3-11)15(16)17;;/h2-5,10,13H,6-9H2,1H3;2*1H/t10-;;/m1../s1
InChIKeyGXWUPPYAASGDAO-YQFADDPSSA-N
MW308.21 g/mol
LogP2.40
Rot. Bonds3

About 1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride

1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171285206) has the molecular formula C12H19Cl2N3O2 and a molecular weight of 308.21 g/mol. Its IUPAC name is 1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171285206
Molecular FormulaC12H19Cl2N3O2
Molecular Weight308.21 g/mol
Exact Mass307.09
IUPAC Name1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESC[C@H](c1ccc([N+](=O)[O-])cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H17N3O2.2ClH/c1-10(14-8-6-13-7-9-14)11-2-4-12(5-3-11)15(16)17;;/h2-5,10,13H,6-9H2,1H3;2*1H/t10-;;/m1../s1
InChIKeyGXWUPPYAASGDAO-YQFADDPSSA-N
XLogP2.40
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304997
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171302315
1-[(1S)-1-phenylethyl]piperazine;dihydrochloride
CID 57383523
1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]piperazine
CID 93464376
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 93464434
1-[(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine
CID 171303278
4-(1-piperazin-1-ylethyl)benzaldehyde
CID 105473045
1-[(1S)-1-pyridin-4-ylethyl]piperazine;dihydrochloride
CID 171274136
1-[(1R)-1-(2-nitrophenyl)ethyl]piperazine
CID 93464471
1-[1-[4-(4-fluorophenyl)phenyl]ethyl]piperazine
CID 22760403
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride (CID 171285206) is 1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride is C[C@H](c1ccc([N+](=O)[O-])cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is GXWUPPYAASGDAO-YQFADDPSSA-N. The full InChI is InChI=1S/C12H17N3O2.2ClH/c1-10(14-8-6-13-7-9-14)11-2-4-12(5-3-11)15(16)17;;/h2-5,10,13H,6-9H2,1H3;2*1H/t10-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride?
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 308.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).