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

C19H30BNO3 — CID 154669374

IUPAC1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine
SMILESCN1CCC(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)16-8-6-7-15(13-16)14-22-17-9-11-21(5)12-10-17/h6-8,13,17H,9-12,14H2,1-5H3
InChIKeyPGHOLXGRFMOHLM-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.60
Rot. Bonds4

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

1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine (PubChem CID 154669374) has the molecular formula C19H30BNO3 and a molecular weight of 331.26 g/mol. Its IUPAC name is 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine.

Molecular Properties

Compound Name1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine
PubChem CID154669374
Molecular FormulaC19H30BNO3
Molecular Weight331.26 g/mol
Exact Mass331.23
IUPAC Name1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine
SMILESCN1CCC(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)16-8-6-7-15(13-16)14-22-17-9-11-21(5)12-10-17/h6-8,13,17H,9-12,14H2,1-5H3
InChIKeyPGHOLXGRFMOHLM-UHFFFAOYSA-N
XLogP2.60
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
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
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174110254
2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate
CID 68627784
1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155626881
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine
CID 177227279
[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanamine
CID 163390306

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]methoxy]piperidine?
The IUPAC name of 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine (CID 154669374) is 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine.
What is the SMILES notation for 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine?
The canonical SMILES for 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine is CN1CCC(OCc2cccc(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]methoxy]piperidine?
The InChIKey is PGHOLXGRFMOHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)16-8-6-7-15(13-16)14-22-17-9-11-21(5)12-10-17/h6-8,13,17H,9-12,14H2,1-5H3.
What are the key properties of 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine?
1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine has a molecular weight of 331.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]methoxy]piperidine is sourced from PubChem (CID 154669374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).