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

C18H28BNO2 — CID 172643945

IUPAC1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCN1CCC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)16-8-6-7-15(13-16)14-9-11-20(5)12-10-14/h6-8,13-14H,9-12H2,1-5H3
InChIKeyCFQRSIIHMALDGV-UHFFFAOYSA-N
MW301.24 g/mol
LogP2.80
Rot. Bonds2

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

1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (PubChem CID 172643945) has the molecular formula C18H28BNO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is 1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.

Molecular Properties

Compound Name1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
PubChem CID172643945
Molecular FormulaC18H28BNO2
Molecular Weight301.24 g/mol
Exact Mass301.22
IUPAC Name1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCN1CCC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)16-8-6-7-15(13-16)14-9-11-20(5)12-10-14/h6-8,13-14H,9-12H2,1-5H3
InChIKeyCFQRSIIHMALDGV-UHFFFAOYSA-N
XLogP2.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 52.80
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

2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645565
1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine
CID 154669374
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174055193
2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023643
4-[3-(azetidin-3-yl)phenyl]-1-methylpiperidine
CID 116988876
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 171466617
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717
2-[9,10-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydroanthracen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58142461
N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 139592744
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The IUPAC name of 1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (CID 172643945) is 1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.
What is the SMILES notation for 1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The canonical SMILES for 1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is CN1CCC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.
What is the InChIKey of 1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The InChIKey is CFQRSIIHMALDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)16-8-6-7-15(13-16)14-9-11-20(5)12-10-14/h6-8,13-14H,9-12H2,1-5H3.
What are the key properties of 1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine has a molecular weight of 301.24 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is sourced from PubChem (CID 172643945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).