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

C14H23BClNO2 — CID 119056888

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
SMILESCC(N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl
InChIInChI=1S/C14H22BNO2.ClH/c1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15;/h6-10H,16H2,1-5H3;1H
InChIKeyXVUGOOXBWAFZRN-UHFFFAOYSA-N
MW283.61 g/mol
LogP2.43
Rot. Bonds2

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

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride (PubChem CID 119056888) has the molecular formula C14H23BClNO2 and a molecular weight of 283.61 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
PubChem CID119056888
Molecular FormulaC14H23BClNO2
Molecular Weight283.61 g/mol
Exact Mass283.15
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
SMILESCC(N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl
InChIInChI=1S/C14H22BNO2.ClH/c1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15;/h6-10H,16H2,1-5H3;1H
InChIKeyXVUGOOXBWAFZRN-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride (CID 119056888) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride is CC(N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
The InChIKey is XVUGOOXBWAFZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO2.ClH/c1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15;/h6-10H,16H2,1-5H3;1H.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride has a molecular weight of 283.61 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 119056888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).