3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol

C15H23N3O4 — CID 139638534

IUPAC3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
SMILESCC(C)(Oc1ccc([N+](=O)[O-])cc1)C(O)CN1CCNCC1
InChIInChI=1S/C15H23N3O4/c1-15(2,14(19)11-17-9-7-16-8-10-17)22-13-5-3-12(4-6-13)18(20)21/h3-6,14,16,19H,7-11H2,1-2H3
InChIKeyMIUKACNCPYBTTA-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.02
Rot. Bonds6

About 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol

3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol (PubChem CID 139638534) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol.

Molecular Properties

Compound Name3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
PubChem CID139638534
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
SMILESCC(C)(Oc1ccc([N+](=O)[O-])cc1)C(O)CN1CCNCC1
InChIInChI=1S/C15H23N3O4/c1-15(2,14(19)11-17-9-7-16-8-10-17)22-13-5-3-12(4-6-13)18(20)21/h3-6,14,16,19H,7-11H2,1-2H3
InChIKeyMIUKACNCPYBTTA-UHFFFAOYSA-N
XLogP1.02
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139639352
3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol
CID 139639260
methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
CID 139638744
N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
CID 139639253
1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol
CID 4690374
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448890
1-(1,1-diiodoethoxy)-4-nitrobenzene
CID 163767908
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine
CID 139638766
4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 139638987
1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
CID 20979717

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol?
The IUPAC name of 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol (CID 139638534) is 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol.
What is the SMILES notation for 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol?
The canonical SMILES for 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol is CC(C)(Oc1ccc([N+](=O)[O-])cc1)C(O)CN1CCNCC1.
What is the InChIKey of 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol?
The InChIKey is MIUKACNCPYBTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-15(2,14(19)11-17-9-7-16-8-10-17)22-13-5-3-12(4-6-13)18(20)21/h3-6,14,16,19H,7-11H2,1-2H3.
What are the key properties of 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol?
3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol has a molecular weight of 309.37 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol is sourced from PubChem (CID 139638534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).