2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine

C13H19N3O2 — CID 65462102

IUPAC2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine
SMILESCC1(C)CNCCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O2/c1-13(2)10-14-7-8-15(13)9-11-3-5-12(6-4-11)16(17)18/h3-6,14H,7-10H2,1-2H3
InChIKeyGUJGZTICRUILLQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.78
Rot. Bonds3

About 2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine

2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine (PubChem CID 65462102) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine
PubChem CID65462102
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine
SMILESCC1(C)CNCCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O2/c1-13(2)10-14-7-8-15(13)9-11-3-5-12(6-4-11)16(17)18/h3-6,14H,7-10H2,1-2H3
InChIKeyGUJGZTICRUILLQ-UHFFFAOYSA-N
XLogP1.78
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.78
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-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine
CID 66221367
2,2-dimethyl-1-[(4-methylphenyl)methyl]piperazine
CID 63596118
2,2-dimethyl-1-[(4-phenylphenyl)methyl]piperazine
CID 65462302
2,2-dimethyl-1-(4-nitrophenyl)piperazine
CID 65463015
1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine
CID 81154666
1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane
CID 82245127
1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933268
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849321
1-[(4-methoxy-3-methylphenyl)methyl]-2,2-dimethylpiperazine
CID 65463120
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
2,2-dimethyl-1-(1H-pyrazol-4-ylmethyl)piperazine
CID 130569459

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine (CID 65462102) is 2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine is CC1(C)CNCCN1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is GUJGZTICRUILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2)10-14-7-8-15(13)9-11-3-5-12(6-4-11)16(17)18/h3-6,14H,7-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine?
2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 249.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 65462102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).