[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid

C12H19BN2O3 — CID 124926588

IUPAC[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid
SMILESCOc1cc(N2CCN(C)CC2)ccc1B(O)O
InChIInChI=1S/C12H19BN2O3/c1-14-5-7-15(8-6-14)10-3-4-11(13(16)17)12(9-10)18-2/h3-4,9,16-17H,5-8H2,1-2H3
InChIKeyJYUFUBZCWSKWDU-UHFFFAOYSA-N
MW250.11 g/mol
LogP-0.87
Rot. Bonds3

About [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid

[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid (PubChem CID 124926588) has the molecular formula C12H19BN2O3 and a molecular weight of 250.11 g/mol. Its IUPAC name is [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid
PubChem CID124926588
Molecular FormulaC12H19BN2O3
Molecular Weight250.11 g/mol
Exact Mass250.15
IUPAC Name[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid
SMILESCOc1cc(N2CCN(C)CC2)ccc1B(O)O
InChIInChI=1S/C12H19BN2O3/c1-14-5-7-15(8-6-14)10-3-4-11(13(16)17)12(9-10)18-2/h3-4,9,16-17H,5-8H2,1-2H3
InChIKeyJYUFUBZCWSKWDU-UHFFFAOYSA-N
XLogP-0.87
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-2H-imidazol-1-yl]phenyl]-4-methylpiperazine
CID 174593052
2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile
CID 68944197
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102
1-(4-amino-3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)piperidin-4-ol
CID 145320418
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
CID 87580342
(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 130414754

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid?
The IUPAC name of [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid (CID 124926588) is [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid?
The canonical SMILES for [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid is COc1cc(N2CCN(C)CC2)ccc1B(O)O.
What is the InChIKey of [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid?
The InChIKey is JYUFUBZCWSKWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O3/c1-14-5-7-15(8-6-14)10-3-4-11(13(16)17)12(9-10)18-2/h3-4,9,16-17H,5-8H2,1-2H3.
What are the key properties of [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid?
[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid has a molecular weight of 250.11 g/mol, XLogP of -0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid is sourced from PubChem (CID 124926588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).