1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride

C14H22Cl3N3O2 — CID 171278413

IUPAC1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20ClN3O2.2ClH/c1-2-3-13(17-8-6-16-7-9-17)12-10-11(15)4-5-14(12)18(19)20;;/h4-5,10,13,16H,2-3,6-9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyPCHQDPDWHKENHI-GXKRWWSZSA-N
MW370.71 g/mol
LogP3.84
Rot. Bonds5

About 1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride

1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride (PubChem CID 171278413) has the molecular formula C14H22Cl3N3O2 and a molecular weight of 370.71 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
PubChem CID171278413
Molecular FormulaC14H22Cl3N3O2
Molecular Weight370.71 g/mol
Exact Mass369.08
IUPAC Name1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20ClN3O2.2ClH/c1-2-3-13(17-8-6-16-7-9-17)12-10-11(15)4-5-14(12)18(19)20;;/h4-5,10,13,16H,2-3,6-9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyPCHQDPDWHKENHI-GXKRWWSZSA-N
XLogP3.84
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.71
LogP ≤ 53.84
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

4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021
1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171303726
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305351
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171290747
1-[(1S)-1-(2,4-dichlorophenyl)butyl]piperazine;dihydrochloride
CID 171281865
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
CID 171290746
1-[(1S)-1-(5-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171309157
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171278418
1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171278399

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride (CID 171278413) is 1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride is CCC[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride?
The InChIKey is PCHQDPDWHKENHI-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H20ClN3O2.2ClH/c1-2-3-13(17-8-6-16-7-9-17)12-10-11(15)4-5-14(12)18(19)20;;/h4-5,10,13,16H,2-3,6-9H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride has a molecular weight of 370.71 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).