1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine

C15H22ClN3O2 — CID 171278418

IUPAC1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
SMILESCC(C)(C)[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C15H22ClN3O2/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)19(20)21/h4-5,10,14,17H,6-9H2,1-3H3/t14-/m1/s1
InChIKeyWJMGLJBTVFZZFJ-CQSZACIVSA-N
MW311.81 g/mol
LogP3.24
Rot. Bonds3

About 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine

1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine (PubChem CID 171278418) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
PubChem CID171278418
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
SMILESCC(C)(C)[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C15H22ClN3O2/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)19(20)21/h4-5,10,14,17H,6-9H2,1-3H3/t14-/m1/s1
InChIKeyWJMGLJBTVFZZFJ-CQSZACIVSA-N
XLogP3.24
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.24
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

(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190087
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190088
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171303726
1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171278399
1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride
CID 171292209
1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171290753
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305351
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021
1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171291034
1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290765
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301709

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine (CID 171278418) is 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine is CC(C)(C)[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine?
The InChIKey is WJMGLJBTVFZZFJ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)19(20)21/h4-5,10,14,17H,6-9H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine?
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine has a molecular weight of 311.81 g/mol, XLogP of 3.24, 3 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)-2,2-dimethylpropyl]piperazine is sourced from PubChem (CID 171278418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).