[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride

C12H21BCl2N2O2 — CID 127258909

IUPAC[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride
SMILESCC1(C)OB(c2ccc(CN)nc2)OC1(C)C.Cl.Cl
InChIInChI=1S/C12H19BN2O2.2ClH/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9;;/h5-6,8H,7,14H2,1-4H3;2*1H
InChIKeyDSJYVJJFNLAXHU-UHFFFAOYSA-N
MW307.03 g/mol
LogP1.68
Rot. Bonds2

About [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride

[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride (PubChem CID 127258909) has the molecular formula C12H21BCl2N2O2 and a molecular weight of 307.03 g/mol. Its IUPAC name is [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride
PubChem CID127258909
Molecular FormulaC12H21BCl2N2O2
Molecular Weight307.03 g/mol
Exact Mass306.11
IUPAC Name[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride
SMILESCC1(C)OB(c2ccc(CN)nc2)OC1(C)C.Cl.Cl
InChIInChI=1S/C12H19BN2O2.2ClH/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9;;/h5-6,8H,7,14H2,1-4H3;2*1H
InChIKeyDSJYVJJFNLAXHU-UHFFFAOYSA-N
XLogP1.68
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.03
LogP ≤ 51.68
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 [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride?
The IUPAC name of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride (CID 127258909) is [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride.
What is the SMILES notation for [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride?
The canonical SMILES for [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride is CC1(C)OB(c2ccc(CN)nc2)OC1(C)C.Cl.Cl.
What is the InChIKey of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride?
The InChIKey is DSJYVJJFNLAXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O2.2ClH/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9;;/h5-6,8H,7,14H2,1-4H3;2*1H.
What are the key properties of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride?
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride has a molecular weight of 307.03 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;dihydrochloride is sourced from PubChem (CID 127258909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).