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

C15H24Cl3N3O2 — CID 171305351

IUPAC1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22ClN3O2.2ClH/c1-3-11(2)15(18-8-6-17-7-9-18)13-10-12(16)4-5-14(13)19(20)21;;/h4-5,10-11,15,17H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1
InChIKeyIJFFQXRCBHKWOJ-QEDFBYNOSA-N
MW384.74 g/mol
LogP4.08
Rot. Bonds5

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

1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305351) has the molecular formula C15H24Cl3N3O2 and a molecular weight of 384.74 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171305351
Molecular FormulaC15H24Cl3N3O2
Molecular Weight384.74 g/mol
Exact Mass383.09
IUPAC Name1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22ClN3O2.2ClH/c1-3-11(2)15(18-8-6-17-7-9-18)13-10-12(16)4-5-14(13)19(20)21;;/h4-5,10-11,15,17H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1
InChIKeyIJFFQXRCBHKWOJ-QEDFBYNOSA-N
XLogP4.08
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 54.08
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-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304233
1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine
CID 171304232
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
1-[(1S)-1-(4-chloro-3-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305349
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171278418
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine
CID 171305248
1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171278399
1-[(1R)-2-methyl-1-(2,3,5-trichlorophenyl)butyl]piperazine
CID 171304852
1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171303726
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021
1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304997
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190088

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171305351) is 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is IJFFQXRCBHKWOJ-QEDFBYNOSA-N. The full InChI is InChI=1S/C15H22ClN3O2.2ClH/c1-3-11(2)15(18-8-6-17-7-9-18)13-10-12(16)4-5-14(13)19(20)21;;/h4-5,10-11,15,17H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 384.74 g/mol, XLogP of 4.08, 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)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).