1-(2-tert-butyl-4-nitrophenyl)piperazine

C14H21N3O2 — CID 139271864

IUPAC1-(2-tert-butyl-4-nitrophenyl)piperazine
SMILESCC(C)(C)c1cc([N+](=O)[O-])ccc1N1CCNCC1
InChIInChI=1S/C14H21N3O2/c1-14(2,3)12-10-11(17(18)19)4-5-13(12)16-8-6-15-7-9-16/h4-5,10,15H,6-9H2,1-3H3
InChIKeyLOTDRPHFPTUGGT-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.30
Rot. Bonds2

About 1-(2-tert-butyl-4-nitrophenyl)piperazine

1-(2-tert-butyl-4-nitrophenyl)piperazine (PubChem CID 139271864) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(2-tert-butyl-4-nitrophenyl)piperazine
PubChem CID139271864
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-(2-tert-butyl-4-nitrophenyl)piperazine
SMILESCC(C)(C)c1cc([N+](=O)[O-])ccc1N1CCNCC1
InChIInChI=1S/C14H21N3O2/c1-14(2,3)12-10-11(17(18)19)4-5-13(12)16-8-6-15-7-9-16/h4-5,10,15H,6-9H2,1-3H3
InChIKeyLOTDRPHFPTUGGT-UHFFFAOYSA-N
XLogP2.30
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737324
1-(2-tert-butyl-4-propan-2-ylphenyl)piperazine
CID 173108524
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
6-nitro-2,3-di(piperazin-1-yl)quinoxaline
CID 5009613
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid
CID 87679317
1-(3-nitrophenyl)piperazine
CID 2760216
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine
CID 158807698
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine
CID 55229458
3,3-dimethyl-1-(2-methyl-4-nitrophenyl)piperazine
CID 82994396

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-nitrophenyl)piperazine?
The IUPAC name of 1-(2-tert-butyl-4-nitrophenyl)piperazine (CID 139271864) is 1-(2-tert-butyl-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(2-tert-butyl-4-nitrophenyl)piperazine?
The canonical SMILES for 1-(2-tert-butyl-4-nitrophenyl)piperazine is CC(C)(C)c1cc([N+](=O)[O-])ccc1N1CCNCC1.
What is the InChIKey of 1-(2-tert-butyl-4-nitrophenyl)piperazine?
The InChIKey is LOTDRPHFPTUGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,3)12-10-11(17(18)19)4-5-13(12)16-8-6-15-7-9-16/h4-5,10,15H,6-9H2,1-3H3.
What are the key properties of 1-(2-tert-butyl-4-nitrophenyl)piperazine?
1-(2-tert-butyl-4-nitrophenyl)piperazine has a molecular weight of 263.34 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-nitrophenyl)piperazine is sourced from PubChem (CID 139271864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).