1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine

C36H56BBrN2O4 — CID 158161004

IUPAC1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine
SMILESCC(C)(CN1CCCCC1)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(C)(CN1CCCCC1)Oc1ccc(Br)cc1
InChIInChI=1S/C21H34BNO3.C15H22BrNO/c1-19(2,16-23-14-8-7-9-15-23)24-18-12-10-17(11-13-18)22-25-20(3,4)21(5,6)26-22;1-15(2,12-17-10-4-3-5-11-17)18-14-8-6-13(16)7-9-14/h10-13H,7-9,14-16H2,1-6H3;6-9H,3-5,10-12H2,1-2H3
InChIKeyFWGRDXOFPRTSNP-UHFFFAOYSA-N
MW671.57 g/mol
LogP7.72
Rot. Bonds9

About 1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine

1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine (PubChem CID 158161004) has the molecular formula C36H56BBrN2O4 and a molecular weight of 671.57 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine
PubChem CID158161004
Molecular FormulaC36H56BBrN2O4
Molecular Weight671.57 g/mol
Exact Mass670.35
IUPAC Name1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine
SMILESCC(C)(CN1CCCCC1)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(C)(CN1CCCCC1)Oc1ccc(Br)cc1
InChIInChI=1S/C21H34BNO3.C15H22BrNO/c1-19(2,16-23-14-8-7-9-15-23)24-18-12-10-17(11-13-18)22-25-20(3,4)21(5,6)26-22;1-15(2,12-17-10-4-3-5-11-17)18-14-8-6-13(16)7-9-14/h10-13H,7-9,14-16H2,1-6H3;6-9H,3-5,10-12H2,1-2H3
InChIKeyFWGRDXOFPRTSNP-UHFFFAOYSA-N
XLogP7.72
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.57
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine?
The IUPAC name of 1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine (CID 158161004) is 1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine?
The canonical SMILES for 1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine is CC(C)(CN1CCCCC1)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(C)(CN1CCCCC1)Oc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine?
The InChIKey is FWGRDXOFPRTSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO3.C15H22BrNO/c1-19(2,16-23-14-8-7-9-15-23)24-18-12-10-17(11-13-18)22-25-20(3,4)21(5,6)26-22;1-15(2,12-17-10-4-3-5-11-17)18-14-8-6-13(16)7-9-14/h10-13H,7-9,14-16H2,1-6H3;6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine?
1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine has a molecular weight of 671.57 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine is sourced from PubChem (CID 158161004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).