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

C15H23N3O4 — CID 139639352

IUPAC3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
SMILESCC(C)(Oc1cccc([N+](=O)[O-])c1)C(O)CN1CCNCC1
InChIInChI=1S/C15H23N3O4/c1-15(2,14(19)11-17-8-6-16-7-9-17)22-13-5-3-4-12(10-13)18(20)21/h3-5,10,14,16,19H,6-9,11H2,1-2H3
InChIKeyLVBJRZIQBQKKHY-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.02
Rot. Bonds6

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

3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol (PubChem CID 139639352) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol.

Molecular Properties

Compound Name3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
PubChem CID139639352
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
SMILESCC(C)(Oc1cccc([N+](=O)[O-])c1)C(O)CN1CCNCC1
InChIInChI=1S/C15H23N3O4/c1-15(2,14(19)11-17-8-6-16-7-9-17)22-13-5-3-4-12(10-13)18(20)21/h3-5,10,14,16,19H,6-9,11H2,1-2H3
InChIKeyLVBJRZIQBQKKHY-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'}

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Related Compounds

3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638534
1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine
CID 139638766
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
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448890
3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638935
1-(3-nitrophenyl)piperazine
CID 2760216
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol?
The IUPAC name of 3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol (CID 139639352) is 3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol.
What is the SMILES notation for 3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol?
The canonical SMILES for 3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol is CC(C)(Oc1cccc([N+](=O)[O-])c1)C(O)CN1CCNCC1.
What is the InChIKey of 3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol?
The InChIKey is LVBJRZIQBQKKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-15(2,14(19)11-17-8-6-16-7-9-17)22-13-5-3-4-12(10-13)18(20)21/h3-5,10,14,16,19H,6-9,11H2,1-2H3.
What are the key properties of 3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol?
3-methyl-3-(3-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-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol is sourced from PubChem (CID 139639352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).