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

C14H23BClNO2 — CID 75486404

IUPAC[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
SMILESCc1cc(CN)ccc1B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C14H22BNO2.ClH/c1-10-8-11(9-16)6-7-12(10)15-17-13(2,3)14(4,5)18-15;/h6-8H,9,16H2,1-5H3;1H
InChIKeyGDBIPFUBQXUEAT-UHFFFAOYSA-N
MW283.61 g/mol
LogP2.17
Rot. Bonds2

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

[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride (PubChem CID 75486404) has the molecular formula C14H23BClNO2 and a molecular weight of 283.61 g/mol. Its IUPAC name is [3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
PubChem CID75486404
Molecular FormulaC14H23BClNO2
Molecular Weight283.61 g/mol
Exact Mass283.15
IUPAC Name[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
SMILESCc1cc(CN)ccc1B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C14H22BNO2.ClH/c1-10-8-11(9-16)6-7-12(10)15-17-13(2,3)14(4,5)18-15;/h6-8H,9,16H2,1-5H3;1H
InChIKeyGDBIPFUBQXUEAT-UHFFFAOYSA-N
XLogP2.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.61
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
The IUPAC name of [3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride (CID 75486404) is [3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride.
What is the SMILES notation for [3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
The canonical SMILES for [3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride is Cc1cc(CN)ccc1B1OC(C)(C)C(C)(C)O1.Cl.
What is the InChIKey of [3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
The InChIKey is GDBIPFUBQXUEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO2.ClH/c1-10-8-11(9-16)6-7-12(10)15-17-13(2,3)14(4,5)18-15;/h6-8H,9,16H2,1-5H3;1H.
What are the key properties of [3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride has a molecular weight of 283.61 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 75486404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).