1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine

C13H19BN2O2 — CID 58404018

IUPAC1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cccc3c2B(O)OC3)CC1
InChIInChI=1S/C13H19BN2O2/c1-15-5-7-16(8-6-15)9-11-3-2-4-12-10-18-14(17)13(11)12/h2-4,17H,5-10H2,1H3
InChIKeyYYFUXIQRMRZARK-UHFFFAOYSA-N
MW246.12 g/mol
LogP-0.35
Rot. Bonds2

About 1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine

1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine (PubChem CID 58404018) has the molecular formula C13H19BN2O2 and a molecular weight of 246.12 g/mol. Its IUPAC name is 1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine
PubChem CID58404018
Molecular FormulaC13H19BN2O2
Molecular Weight246.12 g/mol
Exact Mass246.15
IUPAC Name1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cccc3c2B(O)OC3)CC1
InChIInChI=1S/C13H19BN2O2/c1-15-5-7-16(8-6-15)9-11-3-2-4-12-10-18-14(17)13(11)12/h2-4,17H,5-10H2,1H3
InChIKeyYYFUXIQRMRZARK-UHFFFAOYSA-N
XLogP-0.35
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine (CID 58404018) is 1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine is CN1CCN(Cc2cccc3c2B(O)OC3)CC1.
What is the InChIKey of 1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine?
The InChIKey is YYFUXIQRMRZARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O2/c1-15-5-7-16(8-6-15)9-11-3-2-4-12-10-18-14(17)13(11)12/h2-4,17H,5-10H2,1H3.
What are the key properties of 1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine?
1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine has a molecular weight of 246.12 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-methylpiperazine is sourced from PubChem (CID 58404018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).