3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine

C13H19N3O2 — CID 82993877

IUPAC3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine
SMILESCc1ccc([N+](=O)[O-])cc1N1CCNC(C)(C)C1
InChIInChI=1S/C13H19N3O2/c1-10-4-5-11(16(17)18)8-12(10)15-7-6-14-13(2,3)9-15/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyLANSOWHZFVKJHQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.09
Rot. Bonds2

About 3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine

3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine (PubChem CID 82993877) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine
PubChem CID82993877
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine
SMILESCc1ccc([N+](=O)[O-])cc1N1CCNC(C)(C)C1
InChIInChI=1S/C13H19N3O2/c1-10-4-5-11(16(17)18)8-12(10)15-7-6-14-13(2,3)9-15/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyLANSOWHZFVKJHQ-UHFFFAOYSA-N
XLogP2.09
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.09
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

3,3-dimethyl-1-(2-methyl-4-nitrophenyl)piperazine
CID 82994396
1-(2-methyl-5-nitrophenyl)azetidin-3-amine
CID 65249583
(3,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 79506096
1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine
CID 82993789
1-(2,4-dimethylphenyl)-3,3-dimethylpiperazine
CID 64925997
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
CID 82994311
3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine
CID 82994052
3,3-dimethyl-1-(6-nitro-3-pyridinyl)piperazine
CID 82994580
1-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]ethanol
CID 106837285
4-(5-fluoro-2-methylphenyl)-1,4-diazaspiro[5.5]undecane
CID 64926208
1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine
CID 82994314

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine (CID 82993877) is 3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine is Cc1ccc([N+](=O)[O-])cc1N1CCNC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine?
The InChIKey is LANSOWHZFVKJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-4-5-11(16(17)18)8-12(10)15-7-6-14-13(2,3)9-15/h4-5,8,14H,6-7,9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine?
3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine has a molecular weight of 249.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-5-nitrophenyl)piperazine is sourced from PubChem (CID 82993877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).