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

C19H31BN2O2 — CID 169422713

IUPAC1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCN(C)CC1
InChIInChI=1S/C19H31BN2O2/c1-15-7-8-17(20-23-18(2,3)19(4,5)24-20)13-16(15)14-22-11-9-21(6)10-12-22/h7-8,13H,9-12,14H2,1-6H3
InChIKeyUFDLKIFLHIEYMY-UHFFFAOYSA-N
MW330.28 g/mol
LogP2.04
Rot. Bonds3

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

1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (PubChem CID 169422713) has the molecular formula C19H31BN2O2 and a molecular weight of 330.28 g/mol. Its IUPAC name is 1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
PubChem CID169422713
Molecular FormulaC19H31BN2O2
Molecular Weight330.28 g/mol
Exact Mass330.25
IUPAC Name1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCN(C)CC1
InChIInChI=1S/C19H31BN2O2/c1-15-7-8-17(20-23-18(2,3)19(4,5)24-20)13-16(15)14-22-11-9-21(6)10-12-22/h7-8,13H,9-12,14H2,1-6H3
InChIKeyUFDLKIFLHIEYMY-UHFFFAOYSA-N
XLogP2.04
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 52.04
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

3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 169422678
2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 169422693
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786
1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride
CID 74889821
tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 169422679
1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 141489393
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine
CID 68935188
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 140923254
3-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-phenylmethoxy-4H-oxathiazine 2,2-dioxide
CID 166061459
2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 169112889

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (CID 169422713) is 1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The InChIKey is UFDLKIFLHIEYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O2/c1-15-7-8-17(20-23-18(2,3)19(4,5)24-20)13-16(15)14-22-11-9-21(6)10-12-22/h7-8,13H,9-12,14H2,1-6H3.
What are the key properties of 1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine has a molecular weight of 330.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 169422713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).