ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

C19H32BNO2 — CID 142617717

IUPACethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCC.CC1(C)OB(c2cccc(N3CCCCC3)c2)OC1(C)C
InChIInChI=1S/C17H26BNO2.C2H6/c1-16(2)17(3,4)21-18(20-16)14-9-8-10-15(13-14)19-11-6-5-7-12-19;1-2/h8-10,13H,5-7,11-12H2,1-4H3;1-2H3
InChIKeyINFQJSABVSZFFF-UHFFFAOYSA-N
MW317.28 g/mol
LogP4.00
Rot. Bonds2

About ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (PubChem CID 142617717) has the molecular formula C19H32BNO2 and a molecular weight of 317.28 g/mol. Its IUPAC name is ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.

Molecular Properties

Compound Nameethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
PubChem CID142617717
Molecular FormulaC19H32BNO2
Molecular Weight317.28 g/mol
Exact Mass317.25
IUPAC Nameethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCC.CC1(C)OB(c2cccc(N3CCCCC3)c2)OC1(C)C
InChIInChI=1S/C17H26BNO2.C2H6/c1-16(2)17(3,4)21-18(20-16)14-9-8-10-15(13-14)19-11-6-5-7-12-19;1-2/h8-10,13H,5-7,11-12H2,1-4H3;1-2H3
InChIKeyINFQJSABVSZFFF-UHFFFAOYSA-N
XLogP4.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021
1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 158435309
3-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58412294
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile
CID 127263407
N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide
CID 170516875
methyl 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 59354441
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 67061305
N-methyl-3-(3-piperidin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815183
7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole
CID 162343125
N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide
CID 161119255

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The IUPAC name of ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (CID 142617717) is ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.
What is the SMILES notation for ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The canonical SMILES for ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is CC.CC1(C)OB(c2cccc(N3CCCCC3)c2)OC1(C)C.
What is the InChIKey of ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The InChIKey is INFQJSABVSZFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO2.C2H6/c1-16(2)17(3,4)21-18(20-16)14-9-8-10-15(13-14)19-11-6-5-7-12-19;1-2/h8-10,13H,5-7,11-12H2,1-4H3;1-2H3.
What are the key properties of ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine has a molecular weight of 317.28 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is sourced from PubChem (CID 142617717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).